2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 247589
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(Cc1c(SC)cccc1)O
• Canonical SMILES: CSc1ccccc1CC(=O)O
• InChI: InChI=1S/C9H10O2S/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: PSRVZRJMWNFSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(methylsulfanyl)phenyl]acetic acid
• Synonyms: 2-[2-(methylsulfanyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD11898922
• PubChem SID: 164303499
• PubChem CID: 12533891

CALCULATED PROPERTIES

• Acid pKa: 4.2743645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9906355
• LogD (pH = 7.4): -0.7422966
• Log P: 2.2392113
• Molar Refractivity: 50.1245 cm^3
• Polarizability: 19.402925 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%