butanethioamide

• ChemBase ID: 262694
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: C(=S)(N)CCC
• Canonical SMILES: CCCC(=S)N
• InChI: InChI=1S/C4H9NS/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
• InChIKey: WPLXTOVHRYJKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanethioamide
• IUPAC Traditional name: butanethioamide
• Synonyms: butanethioamide

Database IDs

• MDL Number: MFCD09802520
• PubChem SID: 164318604
• PubChem CID: 12454243

CALCULATED PROPERTIES

• Acid pKa: 13.028672
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.0046703
• LogD (pH = 7.4): 1.0046711
• Log P: 1.0046858
• Molar Refractivity: 31.6847 cm^3
• Polarizability: 12.689466 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%