4-methyl-2-(methylsulfanyl)benzoic acid

• ChemBase ID: 237647
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(c(cc(cc1)C)SC)C(=O)O
• Canonical SMILES: CSc1cc(C)ccc1C(=O)O
• InChI: InChI=1S/C9H10O2S/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: OILGTXWBDXWBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)benzoic acid
• Synonyms: 4-methyl-2-(methylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD16853043
• PubChem SID: 164293557
• PubChem CID: 54152078

CALCULATED PROPERTIES

• Acid pKa: 3.6184847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8949444
• LogD (pH = 7.4): -0.56403214
• Log P: 2.7724671
• Molar Refractivity: 51.1143 cm^3
• Polarizability: 19.306608 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%