Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester
TL;DR: Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester (CAS 96450-56-5) is a chemical compound with molecular formula C7H4N2O3S2 and molecular weight 227.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5-acetyl-2-nitrothiophen-3-yl) thiocyanate
Also Known As: Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester, (5-acetyl-2-nitrothiophen-3-yl) thiocyanate, BAS 01026294, 5-Acetyl-2-nitrothiophen-3-yl thiocyanate, 1-(5-Nitro-4-thiocyanato-thiophen-2-yl)-ethanone
| Molecular Formula | C7H4N2O3S2 |
|---|---|
| Molecular Weight | 227.97 g/mol |
| LogP | 2.43208 |
| Topological Polar Surface Area | 84.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 227.96634 |
| Heavy Atoms | 14 |
| Complexity | 432.63358 |
Chemical Identifiers
| CAS Number | 96450-56-5 |
|---|---|
| SMILES | CC(=O)C1=CC(=C(S1)[N+](=O)[O-])SC#N |
Product Overview
Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester (CAS 96450-56-5), with molecular formula C7H4N2O3S2 and molecular weight 227.97 g/mol. IUPAC: (5-acetyl-2-nitrothiophen-3-yl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester
Property Insights of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester
The XLogP value of 2.43208 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester. The TPSA of 84.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester. Following Lipinski's Rule of Five, Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester has 0 hydrogen bond donor(s) and 6 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, 5-acetyl-2-nitro-3-thienyl ester?
The CAS number of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester is 96450-56-5.
What is the molecular formula of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester?
The molecular formula of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester is C7H4N2O3S2.
What is the molecular weight of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester?
The molecular weight of Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester is 227.97 g/mol.
Where can I buy Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester?
You can request a quote for Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl 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, 5-acetyl-2-nitro-3-thienyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.