Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
TL;DR: Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate (CAS 133812-16-5) is a chemical compound with molecular formula C8H12O3S and molecular weight 188.05072 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 4-oxothiane-3-carboxylate
Also Known As: Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate, ethyl 4-oxothiane-3-carboxylate, Ethyl 4-oxo-tetrahydro-3-thiopyrancarboxylate, 2-Carbethoxycyclohexanone, NCIOpen2_000979
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H12O3S |
| Molecular Weight | 188.05072 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 68.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 188.05072 Da |
| Heavy Atoms | 12 |
| Complexity | 191.0 |
| SMILES | CCOC(=O)C1CSCCC1=O |
| InChIKey | FXADJIANKOBZGT-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
Property Insights of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate. The TPSA of 68.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate. Following Lipinski's Rule of Five, Ethyl 4-oxotetrahydro-2H-thiopyran-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
What is the CAS number of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate?
The CAS number of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate is 133812-16-5.
What is the molecular formula of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate?
The molecular formula of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate is C8H12O3S.
What is the molecular weight of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate?
The molecular weight of Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate is 188.05072 g/mol.
Where can I buy Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate?
You can request a quote for Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate?
Yes, CoreyChem provides custom synthesis services for Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.