(isothiocyanatomethyl)cyclobutane

• ChemBase ID: 269226
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: C(=S)=NCC1CCC1
• Canonical SMILES: S=C=NCC1CCC1
• InChI: InChI=1S/C6H9NS/c8-5-7-4-6-2-1-3-6/h6H,1-4H2
• InChIKey: HYMZCCICUDKGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isothiocyanatomethyl)cyclobutane
• IUPAC Traditional name: (isothiocyanatomethyl)cyclobutane
• Synonyms: (isothiocyanatomethyl)cyclobutane

Database IDs

• MDL Number: MFCD11634967
• PubChem SID: 164325136
• PubChem CID: 20434734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.294796
• LogD (pH = 7.4): 2.294796
• Log P: 2.294796
• Molar Refractivity: 37.8721 cm^3
• Polarizability: 14.941284 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%