Molecule ID: 5460326

IUPAC Name: 5-(dithiolan-3-yl)pentanoate

Description: The molecule is a thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It derives from an octanoate. It is a conjugate base of a lipoic acid.

SMILES: O=C([O-])CCCCC1CCSS1

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][S][S][Ring1][Branch1]

InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1

Molecular Properties:
- Polar Surface Area: 90.7 Ų
- LogP: 2.3