N-(propan-2-yl)ethanethioamide

• ChemBase ID: 247865
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: C(=S)(NC(C)C)C
• Canonical SMILES: CC(NC(=S)C)C
• InChI: InChI=1S/C5H11NS/c1-4(2)6-5(3)7/h4H,1-3H3,(H,6,7)
• InChIKey: BOFBNSQUQQUDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)ethanethioamide
• IUPAC Traditional name: N-isopropylethanethioamide
• Synonyms: N-(propan-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD19217016
• PubChem SID: 164303775
• PubChem CID: 20309595

CALCULATED PROPERTIES

• Acid pKa: 12.774803
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.8566174
• LogD (pH = 7.4): 0.85661584
• Log P: 0.8566403
• Molar Refractivity: 36.5209 cm^3
• Polarizability: 14.536602 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%