4-(phenylsulfanyl)butanoic acid

• ChemBase ID: 118255
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(O)CCCSc1ccccc1
• Canonical SMILES: OC(=O)CCCSc1ccccc1
• InChI: InChI=1S/C10H12O2S/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
• InChIKey: HHZVQLOVHIDMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfanyl)butanoic acid
• IUPAC Traditional name: 4-(phenylsulfanyl)butanoic acid
• Synonyms: 4-(phenylthio)butanoic acid; 4-Phenylsulfanyl-butyric acid

Database IDs

• CAS Number: 17742-51-7
• MDL Number: MFCD02082831
• PubChem SID: 162089896
• PubChem CID: 97324

CALCULATED PROPERTIES

• Acid pKa: 4.491242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4532878
• LogD (pH = 7.4): -0.31470776
• Log P: 2.5013423
• Molar Refractivity: 54.4051 cm^3
• Polarizability: 21.246471 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Partition Coefficient: 2.533
• Hydrophobicity(logP): 2.55

Product Information

• Purity: 95%; 95+%