4-sulfanylbutanoic acid

• ChemBase ID: 172766
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: SCCCC(=O)O
• Canonical SMILES: SCCCC(=O)O
• InChI: InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)
• InChIKey: DTRIDVOOPAQEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylbutanoic acid
• IUPAC Traditional name: butanoic acid, 4-mercapto-
• Synonyms: 4-Thiobutyric Acid; 4-Mercaptobutanoic Acid; 4-Mercaptobutyric Acid

Database IDs

• CAS Number: 13095-73-3
• PubChem SID: 164228676
• PubChem CID: 25700

CALCULATED PROPERTIES

• Acid pKa: 4.7176595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.11147157
• LogD (pH = 7.4): -1.8896843
• Log P: 0.7364496
• Molar Refractivity: 29.8289 cm^3
• Polarizability: 11.708496 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Boiling Point: 128-129°C @11mm