(1-isothiocyanatoethyl)cyclopropane

• ChemBase ID: 269114
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: C(=NC(C1CC1)C)=S
• Canonical SMILES: CC(C1CC1)N=C=S
• InChI: InChI=1S/C6H9NS/c1-5(7-4-8)6-2-3-6/h5-6H,2-3H2,1H3
• InChIKey: NEMNTRVXFPBRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isothiocyanatoethyl)cyclopropane
• IUPAC Traditional name: (1-isothiocyanatoethyl)cyclopropane
• Synonyms: (1-isothiocyanatoethyl)cyclopropane

Database IDs

• MDL Number: MFCD12195196
• PubChem SID: 164325024
• PubChem CID: 20434747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2668023
• LogD (pH = 7.4): 2.2668023
• Log P: 2.2668023
• Molar Refractivity: 37.6899 cm^3
• Polarizability: 14.941386 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%