4-(3-sulfanylphenyl)butanoic acid

• ChemBase ID: 172782
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(cccc(c1)CCCC(=O)O)S
• Canonical SMILES: OC(=O)CCCc1cccc(c1)S
• InChI: InChI=1S/C10H12O2S/c11-10(12)6-2-4-8-3-1-5-9(13)7-8/h1,3,5,7,13H,2,4,6H2,(H,11,12)
• InChIKey: VWVUFEAWFARFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-sulfanylphenyl)butanoic acid
• IUPAC Traditional name: 4-(3-sulfanylphenyl)butanoic acid
• Synonyms: 4-(3-Mercaptophenyl)butyric Acid; 3-Mercapto-benzenebutanoic Acid; 3-Mercaptophenylbutyric Acid; Technical Grade (85-90%; Remainder Possibly Dimer)

Database IDs

• CAS Number: 359436-80-9
• PubChem SID: 164228692
• PubChem CID: 4131103

CALCULATED PROPERTIES

• Acid pKa: 4.476076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4895393
• LogD (pH = 7.4): -1.0959911
• Log P: 2.5933387
• Molar Refractivity: 54.5774 cm^3
• Polarizability: 21.241531 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Waxy Solid
• Melting Point: 40-42°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture and Air Sensitive