[cyclopropyl(isothiocyanato)methyl]cyclopropane

• ChemBase ID: 275777
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: C1(CC1)C(C1CC1)N=C=S
• Canonical SMILES: S=C=NC(C1CC1)C1CC1
• InChI: InChI=1S/C8H11NS/c10-5-9-8(6-1-2-6)7-3-4-7/h6-8H,1-4H2
• InChIKey: IYBYGPRXCBJXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [cyclopropyl(isothiocyanato)methyl]cyclopropane
• IUPAC Traditional name: [cyclopropyl(isothiocyanato)methyl]cyclopropane
• Synonyms: [cyclopropyl(isothiocyanato)methyl]cyclopropane

Database IDs

• MDL Number: MFCD14676314
• PubChem SID: 164331687
• PubChem CID: 54593854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6905718
• LogD (pH = 7.4): 2.6905718
• Log P: 2.6905718
• Molar Refractivity: 44.8833 cm^3
• Polarizability: 17.895437 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%