Molecule ID: 90659312

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-4-methylsulfanylbutanimidothioate

Description: The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of any omega-[(methylsulfanyl)alkyl]thiohydroximic acid with beta-D-glucopyranose.

SMILES: CSCCC/C(=N\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][S][C][C][C][/C][=Branch1][Ring1][=N][\O][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7+/t6-,8-,9+,10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: -0.3