1-isothiocyanatooctadecane

• ChemBase ID: 52524
• Molecular Formular: C19H37NS
• Molecular Mass: 311.56878
• Monoisotopic Mass: 311.26467119
• SMILES: C(CCCCCCCCCCCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCCCCCCCCCCN=C=S
• InChI: InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
• InChIKey: VJIRSSFEIRFISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatooctadecane
• IUPAC Traditional name: 1-isothiocyanatooctadecane
• Synonyms: Octadecyl isothiocyanate

Database IDs

• CAS Number: 2877-26-1
• MDL Number: MFCD00041124
• PubChem SID: 162057287
• PubChem CID: 76140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.617511
• LogD (pH = 7.4): 8.617511
• Log P: 8.617511
• Molar Refractivity: 99.6167 cm^3
• Polarizability: 39.690147 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 28-30°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05202966

MP Biomedicals Rare Chemical collection