2-methyl-3-(phenylsulfanyl)propanoic acid

• ChemBase ID: 273139
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(C(CSc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)CSc1ccccc1
• InChI: InChI=1S/C10H12O2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
• InChIKey: UFPQPCFCVBHXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(phenylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(phenylsulfanyl)propanoic acid
• Synonyms: 2-methyl-3-(phenylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD12132651
• PubChem SID: 164329049
• PubChem CID: 12759329

CALCULATED PROPERTIES

• Acid pKa: 4.434081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6554426
• LogD (pH = 7.4): -0.10583083
• Log P: 2.7556672
• Molar Refractivity: 54.2246 cm^3
• Polarizability: 21.246576 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.522

Product Information

• Purity: 95%