2-[(3,4-dimethylphenyl)sulfanyl]acetic acid

• ChemBase ID: 233105
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(c(ccc(c1)SCC(=O)O)C)C
• Canonical SMILES: OC(=O)CSc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H12O2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: UOPJPSLAIIGJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3,4-dimethylphenyl)sulfanyl]acetic acid
• Synonyms: [(3,4-dimethylphenyl)thio]acetic acid

Database IDs

• MDL Number: MFCD00460412
• PubChem SID: 164289015
• PubChem CID: 3810784

CALCULATED PROPERTIES

• Acid pKa: 4.3909416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6550078
• LogD (pH = 7.4): -0.100013785
• Log P: 2.7949553
• Molar Refractivity: 55.1315 cm^3
• Polarizability: 21.093336 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%