Molecule ID: 83863

IUPAC Name: 5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Description: The molecule is a member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has a role as a metabolite. It is a member of biotins and a sulfone. It derives from a biotin sulfoxide.

SMILES: O=C(O)CCCC[C@H]1[C@H]2NC(O)=N[C@H]2CS1(=O)=O

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

InChI: InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: -0.9