Thiocyanic acid, 4-chlorobutyl ester
TL;DR: Thiocyanic acid, 4-chlorobutyl ester (CAS 64047-99-0) is a chemical compound with molecular formula C5H8ClNS and molecular weight 149.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chlorobutyl thiocyanate
Also Known As: 4-Chlorobutyl thiocyanate, Thiocyanic acid, 4-chlorobutyl ester, 4-chloro-butyl thiocyanate, 1-(Cyanothio)-4-chlorobutane, Thiocyanic acid,4-chlorobutyl ester
| Molecular Formula | C5H8ClNS |
|---|---|
| Molecular Weight | 149.01 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 149.00659 |
| Heavy Atoms | 8 |
| Complexity | 85.0 |
Chemical Identifiers
| CAS Number | 64047-99-0 |
|---|---|
| SMILES | C(CCCl)CSC#N |
| InChIKey | RTDSLKLCOSEZTI-UHFFFAOYSA-N |
Product Overview
Thiocyanic acid, 4-chlorobutyl ester (CAS 64047-99-0), with molecular formula C5H8ClNS and molecular weight 149.01 g/mol. IUPAC: 4-chlorobutyl thiocyanate.
Chemical Property Profile of Thiocyanic acid, 4-chlorobutyl ester
Property Insights of Thiocyanic acid, 4-chlorobutyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 4-chlorobutyl ester. With a topological polar surface area (TPSA) of 49.1 Ų, Thiocyanic acid, 4-chlorobutyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 4-chlorobutyl 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, 4-chlorobutyl ester?
The CAS number of Thiocyanic acid, 4-chlorobutyl ester is 64047-99-0.
What is the molecular formula of Thiocyanic acid, 4-chlorobutyl ester?
The molecular formula of Thiocyanic acid, 4-chlorobutyl ester is C5H8ClNS.
What is the molecular weight of Thiocyanic acid, 4-chlorobutyl ester?
The molecular weight of Thiocyanic acid, 4-chlorobutyl ester is 149.01 g/mol.
Where can I buy Thiocyanic acid, 4-chlorobutyl ester?
You can request a quote for Thiocyanic acid, 4-chlorobutyl 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, 4-chlorobutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 4-chlorobutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.