Hexadecyl isothiocyanate
1-isothiocyanatohexadecane
Also Known As: Hexadecyl isothiocyanate|1-Isothiocyanatohexadecane|Hexadecylisothiocyanate|Cetyl isothiocyanate|Hexadecane,1-isothiocyanato-|Hexadecane,1-isothiocyanato|1-Isothiocyanatohexadecane #|N-HEXADECYLISOTHIOCYANATE|3730AE|J2.182.146B|Y-8557|I09-2473|671-038-9
CAS: 4426-87-3
| Molecular Formula | C17H33NS |
|---|---|
| Molecular Weight | 283.23337 g/mol |
| LogP | 9.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 15 |
| Exact Mass | 283.23337 |
| Monoisotopic Mass | 283.23337 |
| Heavy Atoms | 19 |
| Complexity | 209.0 |
Chemical Identifiers
| CAS Number | 4426-87-3 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCN=C=S |
| InChIKey | KLULJVSOVKADRQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Heterocyclic Building Blocks (17 patents)
Organic Building Blocks (7 patents)
Organometallic Reagents (5 patents)
Pharmaceutical Intermediates (4 patents)
Photographic Chemicals (2 patents)
Product Overview
Hexadecyl isothiocyanate (CAS 4426-87-3), with molecular formula C17H33NS and molecular weight 283.23337 g/mol. IUPAC: 1-isothiocyanatohexadecane.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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