1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate
TL;DR: 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate (CAS 51979-22-7) is a chemical compound with molecular formula C10H7N3O2S and molecular weight 233.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-cyano-2-(4-nitrophenyl)ethyl] thiocyanate
Also Known As: 1-cyano-2-(4-nitrophenyl)ethyl thiocyanate, BIM-0011471.P001, 2-cyanothio-3-(4-nitrophenyl)propanenitrile, [1-cyano-2-(4-nitrophenyl)ethyl] thiocyanate, 2-(cyanosulfanyl)-3-(4-nitrophenyl)propanenitrile
| Molecular Formula | C10H7N3O2S |
|---|---|
| Molecular Weight | 233.03 g/mol |
| LogP | 2.24376 |
| Topological Polar Surface Area | 90.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 233.0259 |
| Heavy Atoms | 16 |
| Complexity | 458.43787 |
Chemical Identifiers
| CAS Number | 51979-22-7 |
|---|---|
| SMILES | C1=CC(=CC=C1CC(C#N)SC#N)[N+](=O)[O-] |
Product Overview
1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate (CAS 51979-22-7), with molecular formula C10H7N3O2S and molecular weight 233.03 g/mol. IUPAC: [1-cyano-2-(4-nitrophenyl)ethyl] thiocyanate.
Chemical Property Profile of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate
Property Insights of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate
The XLogP value of 2.24376 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate. The TPSA of 90.72 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate. Following Lipinski's Rule of Five, 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate has 0 hydrogen bond donor(s) and 5 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 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate?
The CAS number of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate is 51979-22-7.
What is the molecular formula of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate?
The molecular formula of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate is C10H7N3O2S.
What is the molecular weight of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate?
The molecular weight of 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate is 233.03 g/mol.
Where can I buy 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate?
You can request a quote for 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.