2-(benzylsulfanyl)propanoic acid

• ChemBase ID: 101052
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(C(SCc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)SCc1ccccc1
• InChI: InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
• InChIKey: QKHQITUHYKZKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(benzylsulfanyl)propanoic acid
• Synonyms: 2-(benzylthio)propanoic acid; 2-(benzylsulfanyl)propanoic acid

Database IDs

• CAS Number: 2899-64-1
• MDL Number: MFCD00052369
• PubChem SID: 162087016
• PubChem CID: 270959

CALCULATED PROPERTIES

• Acid pKa: 4.4326706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4781696
• LogD (pH = 7.4): -0.28291562
• Log P: 2.5796883
• Molar Refractivity: 54.2796 cm^3
• Polarizability: 21.267488 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%; 97%