(2-isothiocyanatoethyl)cyclopentane

• ChemBase ID: 307320
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: C(=S)=NCCC1CCCC1
• Canonical SMILES: S=C=NCCC1CCCC1
• InChI: InChI=1S/C8H13NS/c10-7-9-6-5-8-3-1-2-4-8/h8H,1-6H2
• InChIKey: YHIOIHCWPRVEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isothiocyanatoethyl)cyclopentane
• IUPAC Traditional name: (2-isothiocyanatoethyl)cyclopentane
• Synonyms: (2-isothiocyanatoethyl)cyclopentane

Database IDs

• CAS Number: 24321-79-7
• MDL Number: MFCD09055322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1059797
• LogD (pH = 7.4): 3.1059797
• Log P: 3.1059797
• Molar Refractivity: 47.1511 cm^3
• Polarizability: 18.633572 Å^3
• Polar Surface Area: 12.36 Å^2