Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester
TL;DR: Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester (CAS 33551-84-7) is a chemical compound with molecular formula C12H12N6O6S2 and molecular weight 400.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dicyano (1Z,10Z)-N,N'-dinitro-2,9-dioxodecanediimidothioate
Also Known As: Thiocyanic acid, (ethylenebis(nitroimino)bis(2-oxo-tetramethylene)) ester, 1,2-Ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) thiocyanate, Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester, RefChem:1099980, BRN 2191406
| Molecular Formula | C12H12N6O6S2 |
|---|---|
| Molecular Weight | 400.03 g/mol |
| LogP | 2.07416 |
| Topological Polar Surface Area | 192.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 400.02597 |
| Heavy Atoms | 26 |
| Complexity | 647.9797 |
Chemical Identifiers
| CAS Number | 33551-84-7 |
|---|---|
| SMILES | C(CCC(=O)/C(=N/[N+](=O)[O-])/SC#N)CCCC(=O)/C(=N/[N+](=O)[O-])/SC#N |
Product Overview
Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester (CAS 33551-84-7), with molecular formula C12H12N6O6S2 and molecular weight 400.03 g/mol. IUPAC: dicyano (1Z,10Z)-N,N'-dinitro-2,9-dioxodecanediimidothioate.
Chemical Property Profile of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester
Property Insights of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester
The XLogP value of 2.07416 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester. The TPSA of 192.72 Ų indicates high polarity, suggesting Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester has 0 hydrogen bond donor(s) and 10 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, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester?
The CAS number of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester is 33551-84-7.
What is the molecular formula of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester?
The molecular formula of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester is C12H12N6O6S2.
What is the molecular weight of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester?
The molecular weight of Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester is 400.03 g/mol.
Where can I buy Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester?
You can request a quote for Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) 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, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 1,2-ethanediylbis(nitroimino)((2-oxo-4,1-butanediyl)) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.