Hexadecyl isothiocyanate
TL;DR: Hexadecyl isothiocyanate (CAS 4426-87-3) is a chemical compound with molecular formula C17H33NS and molecular weight 283.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatohexadecane
Also Known As: Hexadecyl isothiocyanate, 1-Isothiocyanatohexadecane, Hexadecylisothiocyanate, Cetyl isothiocyanate, Hexadecane,1-isothiocyanato-
| Molecular Formula | C17H33NS |
|---|---|
| Molecular Weight | 283.23 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 |
| 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.
Product Overview
Hexadecyl isothiocyanate (CAS 4426-87-3), with molecular formula C17H33NS and molecular weight 283.23 g/mol. IUPAC: 1-isothiocyanatohexadecane.
Chemical Property Profile of Hexadecyl isothiocyanate
Property Insights of Hexadecyl isothiocyanate
The XLogP value of 9.3 indicates that Hexadecyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Hexadecyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexadecyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hexadecyl isothiocyanate?
The CAS number of Hexadecyl isothiocyanate is 4426-87-3.
What is the molecular formula of Hexadecyl isothiocyanate?
The molecular formula of Hexadecyl isothiocyanate is C17H33NS.
What is the molecular weight of Hexadecyl isothiocyanate?
The molecular weight of Hexadecyl isothiocyanate is 283.23 g/mol.
Where can I buy Hexadecyl isothiocyanate?
You can request a quote for Hexadecyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexadecyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Hexadecyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.