ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate
TL;DR: ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate (CAS 1164537-61-4) is a chemical compound with molecular formula C15H10F3NO3S and molecular weight 341.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate
Also Known As: ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate, 2-[1-Cyano-2,2,2-trifluoro-eth-(E)-ylidene]-5-phenyl-[1,3]oxathiole-4-carboxylic acid ethyl ester, (E)-ethyl 2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate, (2E)-2-(1-cyano-2,2,2-trifluoro-ethylidene)-5-phenyl-1,3-oxathiole-4-carboxylic acid ethyl ester, (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylic acid ethyl ester
| Molecular Formula | C15H10F3NO3S |
|---|---|
| Molecular Weight | 341.03 g/mol |
| LogP | 3.97918 |
| Topological Polar Surface Area | 59.32 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 341.03336 |
| Heavy Atoms | 23 |
| Complexity | 717.7229 |
Chemical Identifiers
| CAS Number | 1164537-61-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(O/C(=C(/C#N)\C(F)(F)F)/S1)C2=CC=CC=C2 |
Product Overview
ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate (CAS 1164537-61-4), with molecular formula C15H10F3NO3S and molecular weight 341.03 g/mol. IUPAC: ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate.
Chemical Property Profile of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate
Property Insights of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate
The XLogP value of 3.97918 indicates that ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.32 Ų, ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate 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 ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate?
The CAS number of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate is 1164537-61-4.
What is the molecular formula of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate?
The molecular formula of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate is C15H10F3NO3S.
What is the molecular weight of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate?
The molecular weight of ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate is 341.03 g/mol.
Where can I buy ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate?
You can request a quote for ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.