Molecule ID: 25203496

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

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

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

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

InChI: InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 1.0