2-(benzylsulfanyl)-3-methylbutanoic acid

• ChemBase ID: 268991
• Molecular Formular: C12H16O2S
• Molecular Mass: 224.31924
• Monoisotopic Mass: 224.08710075
• SMILES: S(C(C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: CC(C(C(=O)O)SCc1ccccc1)C
• InChI: InChI=1S/C12H16O2S/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
• InChIKey: VSFWVVQDXPXBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815006
• PubChem SID: 164324901
• PubChem CID: 18072176

CALCULATED PROPERTIES

• Acid pKa: 4.5521307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.474052
• LogD (pH = 7.4): 0.7008236
• Log P: 3.4671836
• Molar Refractivity: 63.2752 cm^3
• Polarizability: 24.950657 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%