isothiocyanatocyclohexane

• ChemBase ID: 123302
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: C(=NC1CCCCC1)=S
• Canonical SMILES: S=C=NC1CCCCC1
• InChI: InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
• InChIKey: MZSJGCPBOVTKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclohexane
• IUPAC Traditional name: cyclohexane, isothiocyanato-
• Synonyms: isothiocyanatocyclohexane

Database IDs

• PubChem SID: 162217655
• PubChem CID: 14289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8689206
• LogD (pH = 7.4): 2.8689206
• Log P: 2.8689206
• Molar Refractivity: 42.3433 cm^3
• Polarizability: 16.78744 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true