Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
TL;DR: Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate (CAS 80289-37-8) is a chemical compound with molecular formula C8H12O3S and molecular weight 188.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-methyl-4-oxothiolane-3-carboxylate
Also Known As: 4-ethoxycarbonyl-2-methylthiolan-3-one, ethyl 5-methyl-4-oxothiolane-3-carboxylate, ethyl 4-oxotetrahydro-5-methyl-3-thiophenecarboxylate, ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate, Tetrahydro-5-methyl-4-oxo-3-thiophene-carboxylic acid, ethyl ester
| Molecular Formula | C8H12O3S |
|---|---|
| Molecular Weight | 188.05 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 68.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 188.05072 |
| Heavy Atoms | 12 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 80289-37-8 |
|---|---|
| SMILES | CCOC(=O)C1CSC(C1=O)C |
| InChIKey | CCBDAHIFQNKOSH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate (CAS 80289-37-8), with molecular formula C8H12O3S and molecular weight 188.05 g/mol. IUPAC: ethyl 5-methyl-4-oxothiolane-3-carboxylate.
Chemical Property Profile of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
Property Insights of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate. The TPSA of 68.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate. Following Lipinski's Rule of Five, Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate 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 Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate?
The CAS number of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate is 80289-37-8.
What is the molecular formula of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate?
The molecular formula of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate is C8H12O3S.
What is the molecular weight of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate?
The molecular weight of Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate is 188.05 g/mol.
Where can I buy Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate?
You can request a quote for Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.