ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate
TL;DR: ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate (CAS 92974-53-3) is a chemical compound with molecular formula C10H10N4O2S and molecular weight 250.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(5-sulfanylidene-2H-tetrazol-1-yl)benzoate
Also Known As: 1-(3-ethoxycarbonylphenyl)-5-mercaptotetrazole, ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate, ethyl 3-(5-thioxo-1,2,3,4-tetraazolinyl)benzoate, ethyl 3-(5-thioxo-4,5-dihydro-1H-tetraazol-1-yl)benzoate, ETHYL 3-(5-SULFANYLIDENE-4H-1,2,3,4-TETRAZOL-1-YL)BENZOATE
| Molecular Formula | C10H10N4O2S |
|---|---|
| Molecular Weight | 250.05 g/mol |
| LogP | 1.50159 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.05244 |
| Heavy Atoms | 17 |
| Complexity | 589.7419 |
Chemical Identifiers
| CAS Number | 92974-53-3 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)N2C(=S)N=NN2 |
Product Overview
ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate (CAS 92974-53-3), with molecular formula C10H10N4O2S and molecular weight 250.05 g/mol. IUPAC: ethyl 3-(5-sulfanylidene-2H-tetrazol-1-yl)benzoate.
Chemical Property Profile of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate
Property Insights of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate
The XLogP value of 1.50159 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate. Following Lipinski's Rule of Five, ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate has 1 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 ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate?
The CAS number of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate is 92974-53-3.
What is the molecular formula of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate?
The molecular formula of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate is C10H10N4O2S.
What is the molecular weight of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate?
The molecular weight of ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate is 250.05 g/mol.
Where can I buy ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate?
You can request a quote for ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 3-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.