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

• ChemBase ID: 796640
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: C(=O)([C@@H](CSC(=O)c1ccccc1)C)O
• 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: (S)-(-)-3-Benzoylthio-2-Methylpropanoic acid

Database IDs

• CAS Number: 72679-02-8

CALCULATED PROPERTIES

• Acid pKa: 3.9617171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.339287
• LogD (pH = 7.4): -0.29505816
• 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

PROPERTIES

Product Information

• Purity: 97%