Diethyl 3-thioxopentanedioate
TL;DR: Diethyl 3-thioxopentanedioate (CAS 18457-67-5) is a chemical compound with molecular formula C9H14O4S and molecular weight 218.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 3-sulfanylidenepentanedioate
Also Known As: Diethyl 3-thioxopentanedioate, diethyl 3-sulfanylidenepentanedioate, 3-Thioxoglutaric acid diethyl ester, Diethyl 3-thioxopentanedioate #, Glutaric acid, 3-thioxo-, diethyl ester
| Molecular Formula | C9H14O4S |
|---|---|
| Molecular Weight | 218.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 84.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 218.06128 |
| Heavy Atoms | 14 |
| Complexity | 203.0 |
Chemical Identifiers
| CAS Number | 18457-67-5 |
|---|---|
| SMILES | CCOC(=O)CC(=S)CC(=O)OCC |
| InChIKey | YNAUOBPPJOVKSB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl 3-thioxopentanedioate (CAS 18457-67-5), with molecular formula C9H14O4S and molecular weight 218.06 g/mol. IUPAC: diethyl 3-sulfanylidenepentanedioate.
Chemical Property Profile of Diethyl 3-thioxopentanedioate
Property Insights of Diethyl 3-thioxopentanedioate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 3-thioxopentanedioate. The TPSA of 84.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 3-thioxopentanedioate. Following Lipinski's Rule of Five, Diethyl 3-thioxopentanedioate 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 Diethyl 3-thioxopentanedioate?
The CAS number of Diethyl 3-thioxopentanedioate is 18457-67-5.
What is the molecular formula of Diethyl 3-thioxopentanedioate?
The molecular formula of Diethyl 3-thioxopentanedioate is C9H14O4S.
What is the molecular weight of Diethyl 3-thioxopentanedioate?
The molecular weight of Diethyl 3-thioxopentanedioate is 218.06 g/mol.
Where can I buy Diethyl 3-thioxopentanedioate?
You can request a quote for Diethyl 3-thioxopentanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 3-thioxopentanedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 3-thioxopentanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.