cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fgvvtabwtlnbpx-uhfffaoysa-n.1
title: Bicyclo[1.1.1]pentyl isobutyl sulfoxide
title: InChI=1S/C9H16OS/c1-7(2)6-11(10)9-3-8(4-9)5-9/h7-8H,3-6H2,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C9H16OS/c1-7(2)6-11(10)9-3-8(4-9)5-9/h7-8H,3-6H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(CS(=O)C12CC(C1)C2)C, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28936 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/fgvvtabwtlnbpx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H16OS/c1-7(2)6-11(10)9-3-8(4-9)5-9/h7-8H,3-6H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 58.8 (-), 53.8 (Cq), 49.1 (-, 3C), 27.6 (+), 23.4 (+), 23.0 (+), 21.6 (+).
DOI: 10.14272/fgvvtabwtlnbpx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C9H16OS/c1-7(2)6-11(10)9-3-8(4-9)5-9/h7-8H,3-6H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/prxxlnbzqitskp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.51–7.49 (m, 2H), 7.48–7.46 (m, 2H), 2.85 (s, 1H), 1.93–1.87 (m, 6H). Impurities: 2.09 (unknown).
DOI: 10.14272/prxxlnbzqitskp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2990, 2970, 2917, 2880, 2853, 1639, 1574, 1473, 1451, 1390, 1310, 1292, 1276, 1256, 1203, 1171, 1129, 1109, 1085, 1078, 1040, 1010, 938, 901, 881, 868, 823, 773, 754, 739, 701, 679, 664, 649, 633, 626, 602, 588, 579, 558, 538, 510, 475, 443, 414, 407 cm–1.
DOI: 10.14272/prxxlnbzqitskp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 140.2 (Cq), 137.0 (Cq), 129.2 (+, 2C), 125.5 (+, 2C), 55.3 (Cq), 48.8 (-, 3C), 27.7 (+).
DOI: 10.14272/prxxlnbzqitskp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 226/228 (0.11/0.25) [M]+, 160/162 (15/18) [C6H4ClOS+H]+, 143/145 (1/5) [C6H4ClS]+, 112/114 (2/8) [C6H4Cl+H]+, 111/113 (2/3) [C6H4Cl]+, 100 (14) [C5H7S+H]+, 67, (19) [C5H7]+.HRMS–EI (m/z): [C11H11ClOS]+ calcd for 226.0219; found 226.0218.
DOI: 10.14272/prxxlnbzqitskp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.5281/zenodo.8360912
title: CART Modeling files

description: This is a repository to store the icn3d image file for the model.
DOI: 10.14272/prxxlnbzqitskp-uhfffaoysa-n.1
title: Bicyclo[1.1.1]pentyl 4-chlorophenyl sulfoxide
title: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C11H11ClOS/c12-9-1-3-10(4-2-9)14(13)11-5-8(6-11)7-11/h1-4,8H,5-7H2, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)S(=O)C12CC(C1)C2, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28907 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 120.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.5281/zenodo.7729038
title: CART Modeling files

description: This is a repository to store the icn3d image file for the model.
DOI: 10.14272/ifbuzujivrgjml-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3452, 2969, 2915, 2880, 2840, 1594, 1493, 1460, 1407, 1302, 1248, 1203, 1130, 1085, 1026, 868, 830, 796, 773, 557, 524, 493, 463, 441, 387 cm–1.
DOI: 10.14272/ifbuzujivrgjml-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.49–7.45 (m, 2H), 7.04–7.00 (m, 2H), 3.86 (s, 3H), 2.82 (s, 1H), 1.89 (s, 6H). Impurities: 0.07 (grease).
DOI: 10.14272/ifbuzujivrgjml-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 161.8 (Cq), 132.6 (Cq), 126.0 (+, 2C), 114.4 (+, 2C), 55.5 (Cq), 55.5 (+), 48.7 (-, 3C), 27.7 (+).
DOI: 10.14272/ifbuzujivrgjml-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ifbuzujivrgjml-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50°C), m/z (%): 222 (2) [M]+, 169 (4) [C8H8O2S+H]+, 156 (14) [C7H7O2S+H]+, 155 (8) [C7H7O2S]+, 139 (6) [C7H7OS]+, 108 (3) [C7H7O+H]+, 100 (13) [C5H7S]+, 67 (3) [C5H7]+.HRMS–EI (m/z): [C12H14O2S]+ calcd for 222.0715; found 222.0714.
DOI: 10.14272/ifbuzujivrgjml-uhfffaoysa-n.1
title: Bicyclo[1.1.1]pentyl 4-methoxyphenyl sulfoxide
title: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C12H14O2S/c1-14-10-2-4-11(5-3-10)15(13)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)S(=O)C12CC(C1)C2, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28921 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/wkemtkkuqmlxpx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 54.1 (Cq), 49.7 (-, 3C), 28.0 (+), 26.7 (+), 2.0 (-), 1.5 (-).
DOI: 10.14272/wkemtkkuqmlxpx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 156 (4) [M]+, 90 (47) [C3H5OS+H]+, 73 (28), 72 (5), 68 (5) [C5H7+H]+, 67 (100) [C5H7]+, 66 (7), 65 (28).HRMS–EI (m/z): [C8H12OS]+ calcd for 156.0610; found 156.0609.
DOI: 10.14272/wkemtkkuqmlxpx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 2.89 (s, 1H), 2.18–2.12 (m, 6H), 2.09–2.02 (m, 1H), 1.17–1.10 (m, 1H), 1.01–0.87 (m, 2H), 0.77–0.70 (m, 1H). Impurities: 2.27 (unknown), 0.07 (grease).
DOI: 10.14272/wkemtkkuqmlxpx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wkemtkkuqmlxpx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3435, 2989, 2970, 2917, 2880, 1718, 1647, 1639, 1449, 1425, 1414, 1286, 1258, 1205, 1135, 1112, 1037, 1014, 885, 870, 822, 782, 676, 613, 557, 541, 507, 499, 482 cm–1.
DOI: 10.14272/wkemtkkuqmlxpx-uhfffaoysa-n.1
title: Bicyclo[1.1.1]pentyl cyclopropyl sulfoxide
title: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C8H12OS/c9-10(7-1-2-7)8-3-6(4-8)5-8/h6-7H,1-5H2, and canonical SMILES descriptor[cheminf_000007]: O=S(C12CC(C1)C2)C1CC1, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28900 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/vntmcsvvfafnjr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 184 (4) [M]+, 118 (39) [C5H9OS+H]+, 116 (10) [C5H7OS+H]+, 101 (9), 100 (4), 99 (13), 69 (49) [C5H9]+, 68 (27), 67 (100) [C5H7]+, 65 (20).HRMS–EI (m/z): [C10H16OS]+ calcd for 184.0923; found 184.0922.
DOI: 10.14272/vntmcsvvfafnjr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 57.9 (+), 53.4 (Cq), 50.0 (-, 3C), 28.0 (+), 27.3 (-), 26.3 (-), 26.2 (-), 25.7 (-).
DOI: 10.14272/vntmcsvvfafnjr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3452, 3445, 2965, 2915, 2870, 1718, 1638, 1449, 1265, 1205, 1135, 1111, 1023, 939, 891, 867, 778, 715, 554, 492 cm–1.
DOI: 10.14272/vntmcsvvfafnjr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 3.08–2.99 (m, 1H), 2.85 (s, 1H), 2.27–2.16 (m, 1H), 2.11 (s, 6H), 1.97–1.81 (m, 2H), 1.77–1.48 (m, 5H). Impurities: 0.07 (grease).
DOI: 10.14272/vntmcsvvfafnjr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vntmcsvvfafnjr-uhfffaoysa-n.1
title: Bicyclo[1.1.1]pentyl cyclopentyl sulfoxide
title: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C10H16OS/c11-12(9-3-1-2-4-9)10-5-8(6-10)7-10/h8-9H,1-7H2, and canonical SMILES descriptor[cheminf_000007]: O=S(C12CC(C1)C2)C1CCCC1, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28880 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/kbkakksppnjjth-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-bicyclo[1.1.1]pentanyl-imino-methyl-oxo-lambda6-sulfane)
title: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 2.90 (s, 3H), 2.82 (s, 1H), 2.23 (s, 6H). Due to peak broadening (1H) signal is missing. Impurities: 2.45 (unknown), 2.06 (unknown).
DOI: 10.14272/kbkakksppnjjth-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-bicyclo[1.1.1]pentanyl-imino-methyl-oxo-lambda6-sulfane)
title: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3271, 2995, 2919, 2884, 1711, 1414, 1324, 1201, 1142, 1095, 1007, 953, 925, 888, 874, 779, 747, 545, 526, 469 cm–1.
DOI: 10.14272/kbkakksppnjjth-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-bicyclo[1.1.1]pentanyl-imino-methyl-oxo-lambda6-sulfane)
title: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 56.2 (Cq), 50.4 (-, 3C), 39.0 (+), 25.2 (+). Impurities: 48.8 (unknown)
DOI: 10.14272/kbkakksppnjjth-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-bicyclo[1.1.1]pentanyl-imino-methyl-oxo-lambda6-sulfane)
title: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 145 (4) [M]+, 131 (13) [C5H8NOS+H]+, 130 (2) [C5H8NOS]+, 100 (3) [C5H7S+H]+, 79 (15) [CH4NOS+H]+, 78 (1) [CH4NOS]+, 68 (6) [C5H7+H]+, 67 (100) [C5H7]+, 55 (5) [C4H7]+.HRMS–EI (m/z): [C6H11NOS]+ calcd for 145.0561; found 145.0560.
DOI: 10.14272/kbkakksppnjjth-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-bicyclo[1.1.1]pentanyl-imino-methyl-oxo-lambda6-sulfane)
title: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kbkakksppnjjth-uhfffaoysa-n.1
title: S-methyl-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C6H11NOS/c1-9(7,8)6-2-5(3-6)4-6/h5,7H,2-4H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CS(=O)(=N)C12CC(C1)C2, and by the IUPAC name[cheminf_000107]: 1-bicyclo[1.1.1]pentanyl-imino-methyl-oxo-lambda6-sulfane. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28957 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 82.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/bsgqgzzqixsuca-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C6H10OS/c1-8(7)6-2-5(3-6)4-6/h5H,2-4H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 54.3(Cq), 48.7(-, 3C), 35.3 (+), 27.2 (+).
DOI: 10.14272/bsgqgzzqixsuca-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C6H10OS/c1-8(7)6-2-5(3-6)4-6/h5H,2-4H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)