4-(4-sulfanylphenyl)butanoic acid

• ChemBase ID: 172783
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(ccc(cc1)CCCC(=O)O)S
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)S
• InChI: InChI=1S/C10H12O2S/c11-10(12)3-1-2-8-4-6-9(13)7-5-8/h4-7,13H,1-3H2,(H,11,12)
• InChIKey: ONAHWIVUEWOXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-sulfanylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-sulfanylphenyl)butanoic acid
• Synonyms: 4-(4-Mercaptophenyl)butyric Acid; 4-Mercaptophenylbutyric Acid

Database IDs

• CAS Number: 359436-81-0
• PubChem SID: 164228693
• PubChem CID: 4618793

CALCULATED PROPERTIES

• Acid pKa: 4.475949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4896665
• LogD (pH = 7.4): -1.0944836
• Log P: 2.5933387
• Molar Refractivity: 54.5774 cm^3
• Polarizability: 21.241428 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 62-65°C

Safety Information

• Storage Warning: Light Sensitive, Temperature Sensitive, Dimerizes Readily!