isothiocyanatocyclopentane

• ChemBase ID: 9941
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: C1(N=C=S)CCCC1
• Canonical SMILES: S=C=NC1CCCC1
• InChI: InChI=1S/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
• InChIKey: PJOODZCPFADLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclopentane
• IUPAC Traditional name: isothiocyanatocyclopentane
• Synonyms: Cyclopentyl isothiocyanate

Database IDs

• CAS Number: 33522-03-1
• MDL Number: MFCD00040877
• PubChem SID: 160973248
• PubChem CID: 141792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.424352
• LogD (pH = 7.4): 2.424352
• Log P: 2.424352
• Molar Refractivity: 37.7423 cm^3
• Polarizability: 14.941386 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/10mm
• Density: 1.03

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%