2-cyano-2-cyclohexylideneethanethioamide

• ChemBase ID: 251149
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=C1CCCCC1)(C(=S)N)C#N
• Canonical SMILES: N#CC(=C1CCCCC1)C(=S)N
• InChI: InChI=1S/C9H12N2S/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H2,11,12)
• InChIKey: ZWPSRIGCBBYTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-cyclohexylideneethanethioamide
• IUPAC Traditional name: 2-cyano-2-cyclohexylideneethanethioamide
• Synonyms: 2-cyano-2-cyclohexylideneethanethioamide

Database IDs

• MDL Number: MFCD00569790
• PubChem SID: 164307059
• PubChem CID: 766385

CALCULATED PROPERTIES

• Acid pKa: 11.372846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9277097
• LogD (pH = 7.4): 1.9277505
• Log P: 1.9277092
• Molar Refractivity: 54.1144 cm^3
• Polarizability: 20.761751 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%