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Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate
TL;DR: Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate (CAS 54893-95-7) is a chemical compound with molecular formula C9H14O3S2 and molecular weight 234.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate
Also Known As: starbld0037885, ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate, ethyl 2-(bis(methylthio)methylene)-3-oxobutanoate, Butanoic acid, 2-[bis(methylthio)methylene]-3-oxo-, ethyl ester, Ethyl 3,3-bismethylthio-2-acetylacrylate
| Molecular Formula | C9H14O3S2 |
|---|---|
| Molecular Weight | 234.04 g/mol |
| LogP | 2.0761 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 234.03844 |
| Heavy Atoms | 14 |
| Complexity | 252.78268 |
Chemical Identifiers
| CAS Number | 54893-95-7 |
|---|---|
| SMILES | CCOC(=O)C(=C(SC)SC)C(=O)C |
Product Overview
Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate (CAS 54893-95-7), with molecular formula C9H14O3S2 and molecular weight 234.04 g/mol. IUPAC: ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate
Property Insights of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate
The XLogP value of 2.0761 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate. With a topological polar surface area (TPSA) of 43.37 Ų, Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate 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 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate?
The CAS number of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate is 54893-95-7.
What is the molecular formula of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate?
The molecular formula of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate is C9H14O3S2.
What is the molecular weight of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate?
The molecular weight of Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate is 234.04 g/mol.
Where can I buy Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate?
You can request a quote for Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-[bis(methylsulfanyl)methylidene]-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.