2-[(2-methylphenyl)sulfanyl]acetic acid

• ChemBase ID: 231087
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: S(c1c(C)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccccc1C
• InChI: InChI=1S/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: VTRSJSNKSMEVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-methylphenyl)sulfanyl]acetic acid
• Synonyms: o-Tolylsulfanyl-acetic acid; [(2-methylphenyl)thio]acetic acid

Database IDs

• CAS Number: 18619-15-3
• MDL Number: MFCD00570561
• PubChem SID: 164286997
• PubChem CID: 824427

CALCULATED PROPERTIES

• Acid pKa: 4.2741413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0327486
• LogD (pH = 7.4): -0.70013386
• Log P: 2.2815337
• Molar Refractivity: 50.0903 cm^3
• Polarizability: 19.331701 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%