4-methylpentanethioamide

• ChemBase ID: 259974
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: C(=S)(N)CCC(C)C
• Canonical SMILES: CC(CCC(=S)N)C
• InChI: InChI=1S/C6H13NS/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
• InChIKey: LLPJKXFEWSFTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentanethioamide
• IUPAC Traditional name: 4-methylpentanethioamide
• Synonyms: 4-methylpentanethioamide

Database IDs

• MDL Number: MFCD09814745
• PubChem SID: 164315884
• PubChem CID: 20119135

CALCULATED PROPERTIES

• Acid pKa: 13.021404
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7362578
• LogD (pH = 7.4): 1.7362586
• Log P: 1.7362735
• Molar Refractivity: 40.8343 cm^3
• Polarizability: 16.383305 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%