4-[(4-methylphenyl)sulfanyl]butanoic acid

• ChemBase ID: 118252
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(O)CCCSc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCCSc1ccc(cc1)C
• InChI: InChI=1S/C11H14O2S/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: HGFAYEMEDMUNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)sulfanyl]butanoic acid
• IUPAC Traditional name: 4-[(4-methylphenyl)sulfanyl]butanoic acid
• Synonyms: 4-[(4-methylphenyl)thio]butanoic acid

Database IDs

• MDL Number: MFCD09810322
• PubChem SID: 162102534
• PubChem CID: 276889

CALCULATED PROPERTIES

• Acid pKa: 4.3506308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8374525
• LogD (pH = 7.4): 0.08920315
• Log P: 3.0147636
• Molar Refractivity: 59.4463 cm^3
• Polarizability: 23.009342 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.831

Product Information

• Purity: 95+%