Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
TL;DR: Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate (CAS 3490-92-4) is a chemical compound with molecular formula C7H9NO2S2 and molecular weight 203.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
Also Known As: Methyl 2-cyano-3,3-di(methylthio)acrylate, methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate, methyl 2-cyano-3,3-bis(methylthio)acrylate, Methyl 3,3-bis(methylthio)-2-cyanoacrylate, 1H-Pyrazol-3-amine, 5-cyclobutyl-
| Molecular Formula | C7H9NO2S2 |
|---|---|
| Molecular Weight | 203.01 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 203.00748 |
| Heavy Atoms | 12 |
| Complexity | 245.0 |
Chemical Identifiers
| CAS Number | 3490-92-4 |
|---|---|
| SMILES | COC(=O)C(=C(SC)SC)C#N |
| InChIKey | SJDBEROAEMAOJW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate (CAS 3490-92-4), with molecular formula C7H9NO2S2 and molecular weight 203.01 g/mol. IUPAC: methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate.
Chemical Property Profile of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
Property Insights of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate. Following Lipinski's Rule of Five, Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate 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 Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The CAS number of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is 3490-92-4.
What is the molecular formula of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The molecular formula of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is C7H9NO2S2.
What is the molecular weight of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
The molecular weight of Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate is 203.01 g/mol.
Where can I buy Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
You can request a quote for Methyl 2-cyano-3,3-bis(methylsulfanyl)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 Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.