4-(2-sulfanylphenyl)butanoic acid

• ChemBase ID: 172781
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1ccc(c(c1)S)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ccccc1S
• InChI: InChI=1S/C10H12O2S/c11-10(12)7-3-5-8-4-1-2-6-9(8)13/h1-2,4,6,13H,3,5,7H2,(H,11,12)
• InChIKey: BMULCLHAQQPWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-sulfanylphenyl)butanoic acid
• IUPAC Traditional name: 4-(2-sulfanylphenyl)butanoic acid
• Synonyms: 4-(2-Mercaptophenyl)butyric Acid; 2-Mercaptophenylbutyric Acid

Database IDs

• CAS Number: 359436-78-5
• PubChem SID: 164228691
• PubChem CID: 4682816

CALCULATED PROPERTIES

• Acid pKa: 4.4766436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.489231
• LogD (pH = 7.4): -1.1009144
• Log P: 2.5933387
• Molar Refractivity: 54.5774 cm^3
• Polarizability: 21.24214 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Off-White Solid
• Melting Point: 58-60°C

Safety Information

• Storage Warning: Moisture and Air Sensitive