3-(methylsulfanyl)-2-phenylpropanoic acid

• ChemBase ID: 279281
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(C(=O)O)(c1ccccc1)CSC
• Canonical SMILES: CSCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H12O2S/c1-13-7-9(10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)
• InChIKey: YKIZRLIHXOESLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-2-phenylpropanoic acid
• IUPAC Traditional name: 3-(methylsulfanyl)-2-phenylpropanoic acid
• Synonyms: 3-(methylsulfanyl)-2-phenylpropanoic acid

Database IDs

• MDL Number: MFCD17288065
• PubChem SID: 164335191
• PubChem CID: 54595223

CALCULATED PROPERTIES

• Acid pKa: 4.520273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4898088
• LogD (pH = 7.4): -0.280928
• Log P: 2.5115879
• Molar Refractivity: 54.3944 cm^3
• Polarizability: 21.26044 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%