Hexyl isothiocyanate
TL;DR: Hexyl isothiocyanate (CAS 4404-45-9) is a chemical compound with molecular formula C7H13NS and molecular weight 143.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatohexane
Also Known As: Hexyl isothiocyanate, 1-Isothiocyanatohexane, Hexylisothiocyanate, 1-Hexyl isothiocyanate, n-Hexyl isothiocyanate
| Molecular Formula | C7H13NS |
|---|---|
| Molecular Weight | 143.08 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 143.07687 |
| Heavy Atoms | 9 |
| Complexity | 95.0 |
| Boiling Point | 218.00 to 219.00 °C. @ 760.00 mm Hg |
| Density | 0.931-0.941 (20°) |
| Solubility | very slightly |
| Refractive Index | 1.490-1.494 |
Chemical Identifiers
| CAS Number | 4404-45-9 |
|---|---|
| SMILES | CCCCCCN=C=S |
| InChIKey | WXYAXKKXIGHXDS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl isothiocyanate (CAS 4404-45-9), with molecular formula C7H13NS and molecular weight 143.08 g/mol. IUPAC: 1-isothiocyanatohexane.
Chemical Property Profile of Hexyl isothiocyanate
Property Insights of Hexyl isothiocyanate
The XLogP value of 3.9 indicates that Hexyl 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, Hexyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hexyl isothiocyanate?
The CAS number of Hexyl isothiocyanate is 4404-45-9.
What is the molecular formula of Hexyl isothiocyanate?
The molecular formula of Hexyl isothiocyanate is C7H13NS.
What is the molecular weight of Hexyl isothiocyanate?
The molecular weight of Hexyl isothiocyanate is 143.08 g/mol.
Where can I buy Hexyl isothiocyanate?
You can request a quote for Hexyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.