diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)
TL;DR: diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) (CAS 2631-93-8) is a chemical compound with molecular formula C12H10N2O4S3 and molecular weight 341.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-2-[5-(1-cyano-2-ethoxy-2-oxoethylidene)-1,2,4-trithiolan-3-ylidene]acetate
Also Known As: diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate), ethyl (2Z)-2-cyano-2-[(5Z)-5-(1-cyano-2-ethoxy-2-oxoethylide, ethyl 2-cyano-2-[5-(1-cyano-2-ethoxy-2-oxoethylidene)-1,2,4-trithiolan-3-ylidene]acetate
| Molecular Formula | C12H10N2O4S3 |
|---|---|
| Molecular Weight | 341.98 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 176.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 341.98026 |
| Heavy Atoms | 21 |
| Complexity | 567.0 |
Chemical Identifiers
| CAS Number | 2631-93-8 |
|---|---|
| SMILES | CCOC(=O)C(=C1SC(=C(C#N)C(=O)OCC)SS1)C#N |
| InChIKey | BJEFMLAPLDTDNB-UHFFFAOYSA-N |
Product Overview
diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) (CAS 2631-93-8), with molecular formula C12H10N2O4S3 and molecular weight 341.98 g/mol. IUPAC: ethyl 2-cyano-2-[5-(1-cyano-2-ethoxy-2-oxoethylidene)-1,2,4-trithiolan-3-ylidene]acetate.
Chemical Property Profile of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)
Property Insights of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate). The TPSA of 176.0 Ų indicates high polarity, suggesting diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) has 0 hydrogen bond donor(s) and 9 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 diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)?
The CAS number of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) is 2631-93-8.
What is the molecular formula of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)?
The molecular formula of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) is C12H10N2O4S3.
What is the molecular weight of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)?
The molecular weight of diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) is 341.98 g/mol.
Where can I buy diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)?
You can request a quote for diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate)?
Yes, KEHONG BIO provides custom synthesis services for diethyl 2,2'-(1,2,4-trithiolane-3,5-diylidene)bis(cyanoacetate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.