Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate
TL;DR: Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate (CAS 17823-58-4) is a chemical compound with molecular formula C8H11NO2S2 and molecular weight 217.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
Also Known As: Ethyl 2-cyano-3,3-bis(methylthio)acrylate, ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate, Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate, 3,3-Bis(methylthio)-2-cyanoacrylic Acid Ethyl Ester, 2-Propenoic acid, 2-cyano-3,3-bis(methylthio)-, ethyl ester
| Molecular Formula | C8H11NO2S2 |
|---|---|
| Molecular Weight | 217.02 g/mol |
| LogP | 2.01068 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 217.02312 |
| Heavy Atoms | 13 |
| Complexity | 249.35986 |
Chemical Identifiers
| CAS Number | 17823-58-4 |
|---|---|
| SMILES | CCOC(=O)C(=C(SC)SC)C#N |
Product Overview
Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate (CAS 17823-58-4), with molecular formula C8H11NO2S2 and molecular weight 217.02 g/mol. IUPAC: ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate.
Chemical Property Profile of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate
Property Insights of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate
The XLogP value of 2.01068 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate. With a topological polar surface area (TPSA) of 50.09 Ų, Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate 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 3,3-Bis(methylthio)-2-cyanoacrylate?
The CAS number of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate is 17823-58-4.
What is the molecular formula of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate?
The molecular formula of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate is C8H11NO2S2.
What is the molecular weight of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate?
The molecular weight of Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate is 217.02 g/mol.
Where can I buy Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate?
You can request a quote for Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.