Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate
TL;DR: Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate (CAS 17823-77-7) is a chemical compound with molecular formula C6H6BrNO2S and molecular weight 234.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-bromo-2-cyano-3-methylsulfanylprop-2-enoate
Also Known As: Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate, methyl 3-bromo-2-cyano-3-methylsulfanylprop-2-enoate, Methyl 3-bromo-2-cyano-3-(methylsulfanyl)prop-2-enoate, Methyl 3-bromo-2-cyano-3-methylsulfanyl-prop-2-enoate
| Molecular Formula | C6H6BrNO2S |
|---|---|
| Molecular Weight | 234.93 g/mol |
| LogP | 1.65248 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 234.93027 |
| Heavy Atoms | 11 |
| Complexity | 231.227 |
Chemical Identifiers
| CAS Number | 17823-77-7 |
|---|---|
| SMILES | COC(=O)C(=C(SC)Br)C#N |
Product Overview
Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate (CAS 17823-77-7), with molecular formula C6H6BrNO2S and molecular weight 234.93 g/mol. IUPAC: methyl 3-bromo-2-cyano-3-methylsulfanylprop-2-enoate.
Chemical Property Profile of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate
Property Insights of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate
The XLogP value of 1.65248 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate. With a topological polar surface area (TPSA) of 50.09 Ų, Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate has 0 hydrogen bond donor(s) and 4 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 3-bromo-2-cyano-3-(methylthio)-2-propenoate?
The CAS number of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate is 17823-77-7.
What is the molecular formula of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate?
The molecular formula of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate is C6H6BrNO2S.
What is the molecular weight of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate?
The molecular weight of Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate is 234.93 g/mol.
Where can I buy Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate?
You can request a quote for Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.