Thiocyanic acid, 3-chloroallyl ester
TL;DR: Thiocyanic acid, 3-chloroallyl ester (CAS 811-50-7) is a chemical compound with molecular formula C4H4ClNS and molecular weight 132.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E)-3-chloroprop-2-enyl] thiocyanate
Also Known As: 3-Chloroallyl thiocyanate, Thiocyanic acid, 3-chloroallyl ester, 3-chloroprop-2-en-1-yl thiocyanate, 1-chloro-3-thiocyanatoprop-1-ene, [(E)-3-chloroprop-2-enyl] thiocyanate
| Molecular Formula | C4H4ClNS |
|---|---|
| Molecular Weight | 132.98 g/mol |
| LogP | 1.95318 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 132.9753 |
| Heavy Atoms | 7 |
| Complexity | 94.35314 |
Chemical Identifiers
| CAS Number | 811-50-7 |
|---|---|
| SMILES | C(/C=C/Cl)SC#N |
Product Overview
Thiocyanic acid, 3-chloroallyl ester (CAS 811-50-7), with molecular formula C4H4ClNS and molecular weight 132.98 g/mol. IUPAC: [(E)-3-chloroprop-2-enyl] thiocyanate.
Chemical Property Profile of Thiocyanic acid, 3-chloroallyl ester
Property Insights of Thiocyanic acid, 3-chloroallyl ester
The XLogP value of 1.95318 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 3-chloroallyl ester. With a topological polar surface area (TPSA) of 23.79 Ų, Thiocyanic acid, 3-chloroallyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 3-chloroallyl 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, 3-chloroallyl ester?
The CAS number of Thiocyanic acid, 3-chloroallyl ester is 811-50-7.
What is the molecular formula of Thiocyanic acid, 3-chloroallyl ester?
The molecular formula of Thiocyanic acid, 3-chloroallyl ester is C4H4ClNS.
What is the molecular weight of Thiocyanic acid, 3-chloroallyl ester?
The molecular weight of Thiocyanic acid, 3-chloroallyl ester is 132.98 g/mol.
Where can I buy Thiocyanic acid, 3-chloroallyl ester?
You can request a quote for Thiocyanic acid, 3-chloroallyl 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, 3-chloroallyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 3-chloroallyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.