(2S)-2-(benzoylsulfanyl)butanoic acid

• ChemBase ID: 161309
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: C([C@@H](C(=O)O)SC(=O)c1ccccc1)C
• Canonical SMILES: CC[C@@H](C(=O)O)SC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O3S/c1-2-9(10(12)13)15-11(14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: MWTXTYLASUBWJH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162255444
• PubChem CID: 46780673

CALCULATED PROPERTIES

• Acid pKa: 3.7992082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.286328
• LogD (pH = 7.4): -0.27345774
• Log P: 2.9892883
• Molar Refractivity: 59.6291 cm^3
• Polarizability: 23.21333 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B209650

it is used in the synthesis of oxo- and thiadiazaspirodecanones for treatment of central and peripheral nervous system disorders.