Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate
TL;DR: Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS 7396-41-0) is a chemical compound with molecular formula C7H6O4S3 and molecular weight 249.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
Also Known As: Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate, Maybridge4_001834, Dimethyl 1,3-dithiol-2-thione-4,5-dicarboxylate, Dimethyl 1,3-Dithiole-2-thione-4,5-dicarboxylate, 1,3-Dithiole-2-thione-4,5-dicarboxylic Acid Dimethyl Ester
| Molecular Formula | C7H6O4S3 |
|---|---|
| Molecular Weight | 249.94 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 249.94283 |
| Heavy Atoms | 14 |
| Complexity | 304.0 |
Chemical Identifiers
| CAS Number | 7396-41-0 |
|---|---|
| SMILES | COC(=O)C1=C(SC(=S)S1)C(=O)OC |
| InChIKey | UZKKFHMMXWDIPD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate (CAS 7396-41-0), with molecular formula C7H6O4S3 and molecular weight 249.94 g/mol. IUPAC: dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate.
Chemical Property Profile of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate
Property Insights of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate. Following Lipinski's Rule of Five, Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate has 0 hydrogen bond donor(s) and 7 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 Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate?
The CAS number of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate is 7396-41-0.
What is the molecular formula of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate?
The molecular formula of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate is C7H6O4S3.
What is the molecular weight of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate?
The molecular weight of Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate is 249.94 g/mol.
Where can I buy Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate?
You can request a quote for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.