5-Hexenyl isothiocyanate
TL;DR: 5-Hexenyl isothiocyanate (CAS 5448-39-5) is a chemical compound with molecular formula C7H11NS and molecular weight 141.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-isothiocyanatohex-1-ene
Also Known As: 6-isothiocyanatohex-1-ene, 5-hexenyl isothiocyanate, 6-Isothiocyanato-1-hexene, 1-Hexene, 6-isothiocyanato-, 5-HEXEN-1-YL ISOTHIOCYANATE
| Molecular Formula | C7H11NS |
|---|---|
| Molecular Weight | 141.06 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 141.06122 |
| Heavy Atoms | 9 |
| Complexity | 114.0 |
Chemical Identifiers
| CAS Number | 5448-39-5 |
|---|---|
| SMILES | C=CCCCCN=C=S |
| InChIKey | WRFHVMFZOJHYGN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Hexenyl isothiocyanate (CAS 5448-39-5), with molecular formula C7H11NS and molecular weight 141.06 g/mol. IUPAC: 6-isothiocyanatohex-1-ene.
Chemical Property Profile of 5-Hexenyl isothiocyanate
Property Insights of 5-Hexenyl isothiocyanate
The XLogP value of 3.4 indicates that 5-Hexenyl 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, 5-Hexenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Hexenyl 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 5-Hexenyl isothiocyanate?
The CAS number of 5-Hexenyl isothiocyanate is 5448-39-5.
What is the molecular formula of 5-Hexenyl isothiocyanate?
The molecular formula of 5-Hexenyl isothiocyanate is C7H11NS.
What is the molecular weight of 5-Hexenyl isothiocyanate?
The molecular weight of 5-Hexenyl isothiocyanate is 141.06 g/mol.
Where can I buy 5-Hexenyl isothiocyanate?
You can request a quote for 5-Hexenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Hexenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 5-Hexenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.