2-(acetylsulfanyl)acetic acid

• ChemBase ID: 159486
• Molecular Formular: C4H6O3S
• Molecular Mass: 134.15364
• Monoisotopic Mass: 134.00376505
• SMILES: CC(=O)SCC(=O)O
• Canonical SMILES: CC(=O)SCC(=O)O
• InChI: InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
• InChIKey: QSBWDKUBOZHGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)acetic acid
• IUPAC Traditional name: acetic acid, (acetylthio)-
• Synonyms: Acetylthioglycolic Acid; Mercapto-acetic Acid Acetate; S-Acetylmercaptoacetic Acid; S-Acetylthioacetic Acid

Database IDs

• CAS Number: 1190-93-8
• PubChem SID: 162253621
• PubChem CID: 14485

CALCULATED PROPERTIES

• Acid pKa: 3.6940947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9606847
• LogD (pH = 7.4): -3.4640157
• Log P: -0.15617274
• Molar Refractivity: 29.9407 cm^3
• Polarizability: 11.908397 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Light Yellow Oil
• Boiling Point: 158-159°C @17mm

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

REFERENCES

• Fox, M., et al.: J. Microbiol. Methods, 56, 221 (2004)