Allyl thiocyanate
TL;DR: Allyl thiocyanate (CAS 764-49-8) is a chemical compound with molecular formula C4H5NS and molecular weight 99.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl thiocyanate
Also Known As: Allyl thiocyanate, Allylrhodanid, Allylthiocyanate, Allylrhodamide, prop-2-enyl thiocyanate
| Molecular Formula | C4H5NS |
|---|---|
| Molecular Weight | 99.01 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 99.01427 |
| Heavy Atoms | 6 |
| Complexity | 78.0 |
Chemical Identifiers
| CAS Number | 764-49-8 |
|---|---|
| SMILES | C=CCSC#N |
| InChIKey | IFVYHJRLWCUVBB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl thiocyanate (CAS 764-49-8), with molecular formula C4H5NS and molecular weight 99.01 g/mol. IUPAC: prop-2-enyl thiocyanate.
Chemical Property Profile of Allyl thiocyanate
Property Insights of Allyl thiocyanate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl thiocyanate. With a topological polar surface area (TPSA) of 49.1 Ų, Allyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 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 Allyl thiocyanate?
The CAS number of Allyl thiocyanate is 764-49-8.
What is the molecular formula of Allyl thiocyanate?
The molecular formula of Allyl thiocyanate is C4H5NS.
What is the molecular weight of Allyl thiocyanate?
The molecular weight of Allyl thiocyanate is 99.01 g/mol.
Where can I buy Allyl thiocyanate?
You can request a quote for Allyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Allyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.