1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester
TL;DR: 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester (CAS 66747-12-4) is a chemical compound with molecular formula C9H17NO2S and molecular weight 203.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-ethyl 4-hydroxyazepane-1-carbothioate
Also Known As: 4-Hydroxymolinate, S-ethyl 4-hydroxyazepane-1-carbothioate, S-Ethyl hexahydro-4-hydroxy-1H-azepine-1-carbothioate, 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester, (ETHYLSULFANYL)(4-HYDROXYAZEPAN-1-YL)METHANONE
| Molecular Formula | C9H17NO2S |
|---|---|
| Molecular Weight | 203.10 g/mol |
| LogP | 1.7063 |
| Topological Polar Surface Area | 40.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 203.098 |
| Heavy Atoms | 13 |
| Complexity | 174.99763 |
Chemical Identifiers
| CAS Number | 66747-12-4 |
|---|---|
| SMILES | CCSC(=O)N1CCCC(CC1)O |
Product Overview
1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester (CAS 66747-12-4), with molecular formula C9H17NO2S and molecular weight 203.10 g/mol. IUPAC: S-ethyl 4-hydroxyazepane-1-carbothioate.
Chemical Property Profile of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester
Property Insights of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester
The XLogP value of 1.7063 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester. With a topological polar surface area (TPSA) of 40.54 Ų, 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester has 1 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-hydroxy-, S-ethyl ester?
The CAS number of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester is 66747-12-4.
What is the molecular formula of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester?
The molecular formula of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester is C9H17NO2S.
What is the molecular weight of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester?
The molecular weight of 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester is 203.10 g/mol.
Where can I buy 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester?
You can request a quote for 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, 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-hydroxy-, S-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1H-Azepine-1-carbothioic acid, hexahydro-4-hydroxy-, S-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.