Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate
TL;DR: Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate (CAS 4247-45-4) is a chemical compound with molecular formula C6H7NO2S2 and molecular weight 188.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate
Also Known As: ethyl 2-cyano-3,3-disulfanylprop-2-enoate, J1.258.540C, 2-Cyano-3,3-dimercaptoacrylic acid ethyl ester, 3,3-Dimercapto-2-cyanoacrylic acid ethyl ester, ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate
| Molecular Formula | C6H7NO2S2 |
|---|---|
| Molecular Weight | 188.99 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 52.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 188.99182 |
| Heavy Atoms | 11 |
| Complexity | 234.0 |
Chemical Identifiers
| CAS Number | 4247-45-4 |
|---|---|
| SMILES | CCOC(=O)C(=C(S)S)C#N |
| InChIKey | KTUBFTKISQJMKP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate (CAS 4247-45-4), with molecular formula C6H7NO2S2 and molecular weight 188.99 g/mol. IUPAC: ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate.
Chemical Property Profile of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate
Property Insights of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate. With a topological polar surface area (TPSA) of 52.1 Ų, Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate has 2 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 2-cyano-3,3-bis(sulfanyl)prop-2-enoate?
The CAS number of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate is 4247-45-4.
What is the molecular formula of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate?
The molecular formula of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate is C6H7NO2S2.
What is the molecular weight of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate?
The molecular weight of Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate is 188.99 g/mol.
Where can I buy Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate?
You can request a quote for Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3,3-bis(sulfanyl)prop-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.