2-(methylsulfanyl)-2-phenylacetic acid

• ChemBase ID: 277824
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(C(c1ccccc1)SC)O
• Canonical SMILES: CSC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O2S/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
• InChIKey: XEPIKYPNVRIQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07787609
• PubChem SID: 164333734
• PubChem CID: 12950183

CALCULATED PROPERTIES

• Acid pKa: 4.253717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.058673
• LogD (pH = 7.4): -0.66953945
• Log P: 2.3266582
• Molar Refractivity: 49.4818 cm^3
• Polarizability: 19.424511 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%