Thiocyanic acid, 1-hexynyl ester
TL;DR: Thiocyanic acid, 1-hexynyl ester (CAS 100641-74-5) is a chemical compound with molecular formula C7H9NS and molecular weight 139.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-1-ynyl thiocyanate
Also Known As: 1-hexynyl thiocyanate, hex-1-ynyl thiocyanate, 1-Thiocyanato-hex-1-yne, hex-1-yn-1-yl thiocyanate, thiocyanic acid, 1-hexynyl ester
| Molecular Formula | C7H9NS |
|---|---|
| Molecular Weight | 139.05 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 139.04558 |
| Heavy Atoms | 9 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 100641-74-5 |
|---|---|
| SMILES | CCCCC#CSC#N |
| InChIKey | NNNAHADWDVWUGY-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 1-hexynyl ester (CAS 100641-74-5), with molecular formula C7H9NS and molecular weight 139.05 g/mol. IUPAC: hex-1-ynyl thiocyanate.
Chemical Property Profile of Thiocyanic acid, 1-hexynyl ester
Property Insights of Thiocyanic acid, 1-hexynyl ester
The XLogP value of 3.3 indicates that Thiocyanic acid, 1-hexynyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, Thiocyanic acid, 1-hexynyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 1-hexynyl ester 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 Thiocyanic acid, 1-hexynyl ester?
The CAS number of Thiocyanic acid, 1-hexynyl ester is 100641-74-5.
What is the molecular formula of Thiocyanic acid, 1-hexynyl ester?
The molecular formula of Thiocyanic acid, 1-hexynyl ester is C7H9NS.
What is the molecular weight of Thiocyanic acid, 1-hexynyl ester?
The molecular weight of Thiocyanic acid, 1-hexynyl ester is 139.05 g/mol.
Where can I buy Thiocyanic acid, 1-hexynyl ester?
You can request a quote for Thiocyanic acid, 1-hexynyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 1-hexynyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 1-hexynyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.