2-cyclohexylethanethioamide

• ChemBase ID: 281493
• Molecular Formular: C8H15NS
• Molecular Mass: 157.2764
• Monoisotopic Mass: 157.09252049
• SMILES: C(=S)(CC1CCCCC1)N
• Canonical SMILES: NC(=S)CC1CCCCC1
• InChI: InChI=1S/C8H15NS/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,9,10)
• InChIKey: OEUGOZGOSIBTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09935702
• PubChem SID: 180667024
• PubChem CID: 18755158

CALCULATED PROPERTIES

• Acid pKa: 12.962212
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.1616666
• LogD (pH = 7.4): 2.1616676
• Log P: 2.161685
• Molar Refractivity: 48.2341 cm^3
• Polarizability: 19.334759 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%