3-[(3,4-dimethylphenyl)sulfanyl]propanoic acid

• ChemBase ID: 243149
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(CCSc1cc(c(cc1)C)C)O
• Canonical SMILES: OC(=O)CCSc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H14O2S/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: OVGUBQSJOHHQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethylphenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(3,4-dimethylphenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(3,4-dimethylphenyl)thio]propanoic acid

Database IDs

• CAS Number: 104216-46-8
• MDL Number: MFCD06375949
• PubChem SID: 164299059
• PubChem CID: 2463167

CALCULATED PROPERTIES

• Acid pKa: 4.6265087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3124478
• LogD (pH = 7.4): 0.5354864
• Log P: 3.239524
• Molar Refractivity: 59.7325 cm^3
• Polarizability: 22.932304 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%