2-isothiocyanatobicyclo[2.2.1]heptane

• ChemBase ID: 121402
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: C(=NC1C2CC(C1)CC2)=S
• Canonical SMILES: S=C=NC1CC2CC1CC2
• InChI: InChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
• InChIKey: RBGDFYZLQKZUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatobicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-isothiocyanatobicyclo[2.2.1]heptane
• Synonyms: (1S,2S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane

Database IDs

• PubChem SID: 162215755
• PubChem CID: 86759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.612618
• LogD (pH = 7.4): 2.612618
• Log P: 2.612618
• Molar Refractivity: 44.9603 cm^3
• Polarizability: 17.89543 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true