2-oxo-3-sulfanylpropanoic acid

• ChemBase ID: 125392
• Molecular Formular: C3H4O3S
• Molecular Mass: 120.12706
• Monoisotopic Mass: 119.98811499
• SMILES: O=C(O)C(=O)CS
• Canonical SMILES: OC(=O)C(=O)CS
• InChI: InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)
• InChIKey: OJOLFAIGOXZBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-sulfanylpropanoic acid
• IUPAC Traditional name: β-mercaptopyruvate
• Synonyms: 3-Mercaptopyruvic acid

Database IDs

• CAS Number: 2464-23-5
• PubChem SID: 162219742
• PubChem CID: 98
• CHEBI ID: 16208
• Chemspider ID: 96
• KEGG ID: C00957
• MeSH Name: 3-mercaptopyruvic+acid
• Wikipedia Title: 3-Mercaptopyruvic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9127073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.249066
• LogD (pH = 7.4): -3.1941307
• Log P: 0.29243937
• Molar Refractivity: 25.8189 cm^3
• Polarizability: 10.062199 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true