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

• ChemBase ID: 253580
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(O)CSCCc1ccccc1
• Canonical SMILES: OC(=O)CSCCc1ccccc1
• InChI: InChI=1S/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: KLWBFPUIFBSIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-phenylethyl)sulfanyl]acetic acid
• Synonyms: [(2-phenylethyl)thio]acetic acid

Database IDs

• CAS Number: 99186-25-1
• MDL Number: MFCD00087233
• PubChem SID: 164309490
• PubChem CID: 292540

CALCULATED PROPERTIES

• Acid pKa: 4.5642824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.317327
• LogD (pH = 7.4): -0.45671025
• Log P: 2.2995853
• Molar Refractivity: 54.5407 cm^3
• Polarizability: 21.190784 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%