2-(acetylsulfanyl)-2-methylpropanoic acid

• ChemBase ID: 159494
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: CC(=O)SC(C)(C)C(=O)O
• Canonical SMILES: CC(=O)SC(C(=O)O)(C)C
• InChI: InChI=1S/C6H10O3S/c1-4(7)10-6(2,3)5(8)9/h1-3H3,(H,8,9)
• InChIKey: VWFLRUHSTBKRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(acetylsulfanyl)-2-methylpropanoic acid
• Synonyms: (2-Acetylthio)-2-methylpropanoic Acid; 2-Acetylthioisobutyric Acid

Database IDs

• CAS Number: 135937-96-1
• PubChem SID: 162253629
• PubChem CID: 5046240

CALCULATED PROPERTIES

• Acid pKa: 3.9350114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7266102
• LogD (pH = 7.4): -2.349794
• Log P: 0.8453574
• Molar Refractivity: 39.1479 cm^3
• Polarizability: 15.543445 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 85-88°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Souers, A., et al.: Bioorg. Med. Chem. Lett., 8, 2297 (1998)
• Deaton, D., et al.: Bioorg. Med. Chem. Lett., 18, 732 (1998)