2-ethylbutanethioamide

• ChemBase ID: 255470
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: C(=S)(N)C(CC)CC
• Canonical SMILES: CCC(C(=S)N)CC
• InChI: InChI=1S/C6H13NS/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
• InChIKey: ZQPXMBHQIBIRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanethioamide
• IUPAC Traditional name: 2-ethylbutanethioamide
• Synonyms: 2-ethylbutanethioamide

Database IDs

• MDL Number: MFCD09048499
• PubChem SID: 164311380
• PubChem CID: 3062527

CALCULATED PROPERTIES

• Acid pKa: 12.687144
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.992208
• LogD (pH = 7.4): 1.9922099
• Log P: 1.9922407
• Molar Refractivity: 40.8602 cm^3
• Polarizability: 16.38377 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%