Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester
TL;DR: Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester (CAS 63299-27-4) is a chemical compound with molecular formula C12H20O2S and molecular weight 228.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-(4-methyl-2-oxocyclohexyl)propan-2-yl] ethanethioate
Also Known As: Menthone-8-thioacetate, 8-Acetylthio-p-menthan-3-one, S-menthone-8-thioacetate, p-Mentha-8-Thiol-3-One Acetate, 8-ACETYLTHIOMENTHAN-3-ONE
| Molecular Formula | C12H20O2S |
|---|---|
| Molecular Weight | 228.12 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 59.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.11841 |
| Heavy Atoms | 15 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 63299-27-4 |
|---|---|
| SMILES | CC1CCC(C(=O)C1)C(C)(C)SC(=O)C |
| InChIKey | AMXPURQVAMENCC-UHFFFAOYSA-N |
Product Overview
Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester (CAS 63299-27-4), with molecular formula C12H20O2S and molecular weight 228.12 g/mol. IUPAC: S-[2-(4-methyl-2-oxocyclohexyl)propan-2-yl] ethanethioate.
Chemical Property Profile of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester
Property Insights of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester. With a topological polar surface area (TPSA) of 59.4 Ų, Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)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 Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester?
The CAS number of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester is 63299-27-4.
What is the molecular formula of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester?
The molecular formula of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester is C12H20O2S.
What is the molecular weight of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester?
The molecular weight of Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester is 228.12 g/mol.
Where can I buy Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester?
You can request a quote for Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.