3-isothiocyanato-1,1,5-trimethylcyclohexane

• ChemBase ID: 107234
• Molecular Formular: C10H17NS
• Molecular Mass: 183.31368
• Monoisotopic Mass: 183.10817055
• SMILES: CC1CC(CC(C)(C)C1)N=C=S
• Canonical SMILES: S=C=NC1CC(C)CC(C1)(C)C
• InChI: InChI=1S/C10H17NS/c1-8-4-9(11-7-12)6-10(2,3)5-8/h8-9H,4-6H2,1-3H3
• InChIKey: JBFADJAHBQLJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanato-1,1,5-trimethylcyclohexane
• IUPAC Traditional name: 3-isothiocyanato-1,1,5-trimethylcyclohexane
• Synonyms: 3,5,5-TRIMETHYLCYCLOHEXYL ISOTHIOCYANATE

Database IDs

• PubChem SID: 162106008
• PubChem CID: 4147514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.743006
• LogD (pH = 7.4): 3.743006
• Log P: 3.743006
• Molar Refractivity: 55.9156 cm^3
• Polarizability: 22.326551 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203003

MP Biomedicals Rare Chemical collection