(2S)-3-(benzoylsulfanyl)-2-methylpropanoic acid

• ChemBase ID: 161310
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: c1(C(=O)SC[C@@H](C)C(=O)O)ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)CSC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
• InChIKey: BCAYPPFBOJCRPN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(benzoylsulfanyl)-2-methylpropanoic acid
• IUPAC Traditional name: (2S)-3-(benzoylsulfanyl)-2-methylpropanoic acid
• Synonyms: (2S)-3-(Benzoylthio)-2-methylpropanoic Acid; (S)-(-)-3-(Benzoylthio)-2-methylpropanoic Acid; (S)-(-)-3-Benzoylthio-2-methylpropanoic acid

Database IDs

• CAS Number: 72679-02-8
• PubChem SID: 162255445
• PubChem CID: 12763916

CALCULATED PROPERTIES

• Log P: 2.8855567
• Molar Refractivity: 59.7867 cm^3
• Polarizability: 23.210789 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9617171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.339287
• LogD (pH = 7.4): -0.29505816

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: White Solid
• Melting Point: 61-63°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B209700

Captopril intermediate.

REFERENCES

• Patel, R.N., et al.: J. Am. Oil Chem. Soc., 73, 1363 (1996)