Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)
TL;DR: Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) (CAS 22624-54-0) is a chemical compound with molecular formula C12H10N2O4S2 and molecular weight 310.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate
Also Known As: starbld0005759, Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate), ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate, I14-45493, Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)(2E,2'E)-bis(2-cyanoacetate)
| Molecular Formula | C12H10N2O4S2 |
|---|---|
| Molecular Weight | 310.01 g/mol |
| LogP | 0.28436 |
| Topological Polar Surface Area | 100.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 310.0082 |
| Heavy Atoms | 20 |
| Complexity | 638.69617 |
Chemical Identifiers
| CAS Number | 22624-54-0 |
|---|---|
| SMILES | CCOC(=O)C(=C1SC(=C(C#N)C(=O)OCC)S1)C#N |
Product Overview
Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) (CAS 22624-54-0), with molecular formula C12H10N2O4S2 and molecular weight 310.01 g/mol. IUPAC: ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate.
Chemical Property Profile of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)
Property Insights of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)
The XLogP value of 0.28436 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate). The TPSA of 100.18 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate). Following Lipinski's Rule of Five, Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) has 0 hydrogen bond donor(s) and 8 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'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)?
The CAS number of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) is 22624-54-0.
What is the molecular formula of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)?
The molecular formula of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) is C12H10N2O4S2.
What is the molecular weight of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)?
The molecular weight of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) is 310.01 g/mol.
Where can I buy Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)?
You can request a quote for Diethyl 2,2'-(1,3-dithietane-2,4-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'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.