2-methyl-5-(methylsulfanyl)benzoic acid

• ChemBase ID: 254104
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(C(=O)O)c(ccc(c1)SC)C
• Canonical SMILES: CSc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C9H10O2S/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: YPEAAKCPIGTZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-methyl-5-(methylsulfanyl)benzoic acid
• Synonyms: 2-methyl-5-(methylthio)benzoic acid

Database IDs

• CAS Number: 26246-30-0
• MDL Number: MFCD09702196
• PubChem SID: 164310014
• PubChem CID: 16228929

CALCULATED PROPERTIES

• Acid pKa: 3.8281682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0974727
• LogD (pH = 7.4): -0.47675252
• Log P: 2.7724671
• Molar Refractivity: 51.1143 cm^3
• Polarizability: 19.300991 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%