1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester
TL;DR: 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester (CAS 70874-92-9) is a chemical compound with molecular formula C9H15NO2S and molecular weight 201.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-ethyl 4-oxoazepane-1-carbothioate
Also Known As: 4-Ketomolinate, S-ethyl 4-oxoazepane-1-carbothioate, 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester, 1H-Azepine-1-carbothioicacid,hexahydro-4-oxo-,S-ethylester
| Molecular Formula | C9H15NO2S |
|---|---|
| Molecular Weight | 201.08 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 62.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 201.08235 |
| Heavy Atoms | 13 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 70874-92-9 |
|---|---|
| SMILES | CCSC(=O)N1CCCC(=O)CC1 |
| InChIKey | YLVNSAVMURNSJQ-UHFFFAOYSA-N |
Product Overview
1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester (CAS 70874-92-9), with molecular formula C9H15NO2S and molecular weight 201.08 g/mol. IUPAC: S-ethyl 4-oxoazepane-1-carbothioate.
Chemical Property Profile of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester
Property Insights of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester. The TPSA of 62.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester. Following Lipinski's Rule of Five, 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester has 0 hydrogen bond donor(s) and 3 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 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester?
The CAS number of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester is 70874-92-9.
What is the molecular formula of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester?
The molecular formula of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester is C9H15NO2S.
What is the molecular weight of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester?
The molecular weight of 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester is 201.08 g/mol.
Where can I buy 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester?
You can request a quote for 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1H-Azepine-1-carbothioic acid, hexahydro-4-oxo-, S-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.