1-isothiocyanato-2-methylcyclohexane

• ChemBase ID: 238970
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: C(=NC1C(C)CCCC1)=S
• Canonical SMILES: S=C=NC1CCCCC1C
• InChI: InChI=1S/C8H13NS/c1-7-4-2-3-5-8(7)9-6-10/h7-8H,2-5H2,1H3
• InChIKey: PZMGXEOAUNVRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methylcyclohexane
• IUPAC Traditional name: 1-isothiocyanato-2-methylcyclohexane
• Synonyms: 1-isothiocyanato-2-methylcyclohexane

Database IDs

• MDL Number: MFCD06655196
• PubChem SID: 164294880
• PubChem CID: 3831004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2338934
• LogD (pH = 7.4): 3.2338934
• Log P: 3.2338934
• Molar Refractivity: 46.8149 cm^3
• Polarizability: 18.63369 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.716

Product Information

• Purity: 95%