Molecule ID: 864

IUPAC Name: 5-(dithiolan-3-yl)pentanoic acid

Description: The molecule is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a lipoate.

SMILES: O=C(O)CCCCC1CCSS1

SELFIES: [O][=C][Branch1][C][O][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)

Molecular Properties:
- Polar Surface Area: 87.9 Ų
- LogP: 1.7