3-methyl-2-(phenylsulfanyl)butanoic acid

• ChemBase ID: 268897
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(C(=O)O)(Sc1ccccc1)C(C)C
• Canonical SMILES: CC(C(C(=O)O)Sc1ccccc1)C
• InChI: InChI=1S/C11H14O2S/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
• InChIKey: QAKDHYMWCUNISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(phenylsulfanyl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(phenylsulfanyl)butanoic acid
• Synonyms: 3-methyl-2-(phenylsulfanyl)butanoic acid

Database IDs

• MDL Number: MFCD09704678
• PubChem SID: 164324807
• PubChem CID: 15555177

CALCULATED PROPERTIES

• Acid pKa: 4.3379536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0352652
• LogD (pH = 7.4): 0.28933334
• Log P: 3.224372
• Molar Refractivity: 58.5386 cm^3
• Polarizability: 23.089334 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%