3-Chloroprop-2-enyl thiocyanate
TL;DR: 3-Chloroprop-2-enyl thiocyanate (CAS 76855-01-1) 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.
3-chloroprop-2-enyl thiocyanate
Also Known As: 3-Chloroallyl thiocyanate, 3-chloroprop-2-enyl thiocyanate, Thiocyanic acid, 3-chloroallyl ester, Thiocyanic acid, 3-chloro-2-propenyl ester, [(E)-3-chloroprop-2-enyl] thiocyanate
| Molecular Formula | C4H4ClNS |
|---|---|
| Molecular Weight | 132.98 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 132.9753 |
| Heavy Atoms | 7 |
| Complexity | 102.0 |
Chemical Identifiers
| CAS Number | 76855-01-1 |
|---|---|
| SMILES | C(C=CCl)SC#N |
| InChIKey | KLFSZAVVJVHPTD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloroprop-2-enyl thiocyanate (CAS 76855-01-1), with molecular formula C4H4ClNS and molecular weight 132.98 g/mol. IUPAC: 3-chloroprop-2-enyl thiocyanate.
Chemical Property Profile of 3-Chloroprop-2-enyl thiocyanate
Property Insights of 3-Chloroprop-2-enyl thiocyanate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloroprop-2-enyl thiocyanate. With a topological polar surface area (TPSA) of 49.1 Ų, 3-Chloroprop-2-enyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloroprop-2-enyl thiocyanate 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 3-Chloroprop-2-enyl thiocyanate?
The CAS number of 3-Chloroprop-2-enyl thiocyanate is 76855-01-1.
What is the molecular formula of 3-Chloroprop-2-enyl thiocyanate?
The molecular formula of 3-Chloroprop-2-enyl thiocyanate is C4H4ClNS.
What is the molecular weight of 3-Chloroprop-2-enyl thiocyanate?
The molecular weight of 3-Chloroprop-2-enyl thiocyanate is 132.98 g/mol.
Where can I buy 3-Chloroprop-2-enyl thiocyanate?
You can request a quote for 3-Chloroprop-2-enyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloroprop-2-enyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloroprop-2-enyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.