Ethyl 2-oxothiane-3-carboxylate
TL;DR: Ethyl 2-oxothiane-3-carboxylate (CAS 4547-45-9) 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 2-oxothiane-3-carboxylate
Also Known As: ethyl 2-oxothiane-3-carboxylate, Ethyl 2-oxotetrahydro-2H-thiopyran-3-carboxylate, 6267AB, ETHYL2-OXOTHIANE-3-CARBOXYLATE, Ethyl2-oxotetrahydro-2H-thiopyran-3-carboxylate
| Molecular Formula | C8H12O3S |
|---|---|
| Molecular Weight | 188.05 g/mol |
| LogP | 1.2193 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 188.05072 |
| Heavy Atoms | 12 |
| Complexity | 190.74199 |
Chemical Identifiers
| CAS Number | 4547-45-9 |
|---|---|
| SMILES | CCOC(=O)C1CCCSC1=O |
Product Overview
Ethyl 2-oxothiane-3-carboxylate (CAS 4547-45-9), with molecular formula C8H12O3S and molecular weight 188.05 g/mol. IUPAC: ethyl 2-oxothiane-3-carboxylate.
Chemical Property Profile of Ethyl 2-oxothiane-3-carboxylate
Property Insights of Ethyl 2-oxothiane-3-carboxylate
The XLogP value of 1.2193 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-oxothiane-3-carboxylate. With a topological polar surface area (TPSA) of 43.37 Ų, Ethyl 2-oxothiane-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-oxothiane-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 2-oxothiane-3-carboxylate?
The CAS number of Ethyl 2-oxothiane-3-carboxylate is 4547-45-9.
What is the molecular formula of Ethyl 2-oxothiane-3-carboxylate?
The molecular formula of Ethyl 2-oxothiane-3-carboxylate is C8H12O3S.
What is the molecular weight of Ethyl 2-oxothiane-3-carboxylate?
The molecular weight of Ethyl 2-oxothiane-3-carboxylate is 188.05 g/mol.
Where can I buy Ethyl 2-oxothiane-3-carboxylate?
You can request a quote for Ethyl 2-oxothiane-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 2-oxothiane-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-oxothiane-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.