5-isothiocyanatobicyclo[2.2.1]hept-2-ene

• ChemBase ID: 81801
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: N(=C=S)C1C2C=CC(C1)C2
• Canonical SMILES: C1C(C2CC1C=C2)N=C=S
• InChI: InChI=1S/C8H9NS/c10-5-9-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
• InChIKey: NQXLBONFJOFNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanatobicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 5-isothiocyanatobicyclo[2.2.1]hept-2-ene
• Synonyms: bicyclo[2.2.1]hept-5-en-2-yl isothiocyanate; (1R,4R,5S)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene

Database IDs

• CAS Number: 92819-45-9
• MDL Number: MFCD00122413
• PubChem SID: 162068920
• PubChem CID: 2777775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2506962
• LogD (pH = 7.4): 2.2506962
• Log P: 2.2506962
• Molar Refractivity: 46.0769 cm^3
• Polarizability: 17.659779 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true