4-[(methylsulfanyl)methyl]benzoic acid

• ChemBase ID: 243783
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(c1ccc(cc1)CSC)O
• Canonical SMILES: CSCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O2S/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: RRZKHKRMPGMOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(methylsulfanyl)methyl]benzoic acid
• Synonyms: 4-[(methylthio)methyl]benzoic acid

Database IDs

• CAS Number: 67003-48-9
• MDL Number: MFCD06373463
• PubChem SID: 164299693
• PubChem CID: 2535031

CALCULATED PROPERTIES

• Acid pKa: 4.06618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0558017
• LogD (pH = 7.4): -0.618032
• Log P: 2.5018575
• Molar Refractivity: 50.8097 cm^3
• Polarizability: 19.391882 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%