1-(2-isothiocyanatoethyl)cyclohex-1-ene

• ChemBase ID: 86838
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: N(=C=S)CCC1=CCCCC1
• Canonical SMILES: S=C=NCCC1=CCCCC1
• InChI: InChI=1S/C9H13NS/c11-8-10-7-6-9-4-2-1-3-5-9/h4H,1-3,5-7H2
• InChIKey: ODRCTXFHFSJYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isothiocyanatoethyl)cyclohex-1-ene
• IUPAC Traditional name: 1-(2-isothiocyanatoethyl)cyclohex-1-ene
• Synonyms: 1-[2-(Isothiocyanato)ethyl]cyclohex-1-ene 95+%; 1-(2-isothiocyanatoethyl)cyclohex-1-ene; 2-cyclohex-1-enylethyl isothiocyanate

Database IDs

• CAS Number: 149488-89-1
• MDL Number: MFCD00052164
• PubChem SID: 162073954
• PubChem CID: 2735881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1449687
• LogD (pH = 7.4): 3.1449687
• Log P: 3.1449687
• Molar Refractivity: 52.6021 cm^3
• Polarizability: 20.246323 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101°C/0.3mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%