3-(benzylsulfanyl)-2-methylpropanoic acid

• ChemBase ID: 241524
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(C(CSCc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C11H14O2S/c1-9(11(12)13)7-14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
• InChIKey: KARSURQOGRNRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(benzylsulfanyl)-2-methylpropanoic acid
• Synonyms: 3-(benzylsulfanyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12132655
• PubChem SID: 164297434
• PubChem CID: 10856751

CALCULATED PROPERTIES

• Acid pKa: 4.657491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0985458
• LogD (pH = 7.4): 0.3208846
• Log P: 2.9984791
• Molar Refractivity: 58.9612 cm^3
• Polarizability: 23.104502 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%