1-isothiocyanatohexadecane

• ChemBase ID: 51962
• Molecular Formular: C17H33NS
• Molecular Mass: 283.51562
• Monoisotopic Mass: 283.23337106
• SMILES: C(CCCCCCCCCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCCCCCCCCN=C=S
• InChI: InChI=1S/C17H33NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
• InChIKey: KLULJVSOVKADRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatohexadecane
• IUPAC Traditional name: 1-isothiocyanatohexadecane
• Synonyms: Hexadecyl isothiocyanate

Database IDs

• CAS Number: 4426-87-3
• MDL Number: MFCD00041123
• PubChem SID: 162056725
• PubChem CID: 138233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.728373
• LogD (pH = 7.4): 7.728373
• Log P: 7.728373
• Molar Refractivity: 90.4147 cm^3
• Polarizability: 35.996212 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 180°C/0.35mm
• Density: 0.88

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false