Molecule ID: 44237292

IUPAC Name: 2-hydroxy-3-(3-methylsulfanylpropyl)butanedioate

Description: The molecule is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is a conjugate base of a 3-(3-methylthio)propylmalic acid.

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

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

InChI: InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 1.4