S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
TL;DR: S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate (CAS 57074-35-8) is a chemical compound with molecular formula C12H18O2S and molecular weight 226.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-(4-methyl-2-oxocyclohex-3-en-1-yl)propan-2-yl] ethanethioate
Also Known As: 8-Acetylthiopiperitone, s-[2-(4-methyl-2-oxocyclohex-3-en-1-yl)propan-2-yl] ethanethioate, S-(1-Methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate, S-[1-METHYL-1-(4-METHYL-2-OXO-3-CYCLOHEXEN-1-YL)ETHYL] ETHANETHIOATE, 6-[2-(ACETYLSULFANYL)PROPAN-2-YL]-3-METHYLCYCLOHEX-2-EN-1-ONE
| Molecular Formula | C12H18O2S |
|---|---|
| Molecular Weight | 226.10 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 59.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 226.10275 |
| Heavy Atoms | 15 |
| Complexity | 316.0 |
Chemical Identifiers
| CAS Number | 57074-35-8 |
|---|---|
| SMILES | CC1=CC(=O)C(CC1)C(C)(C)SC(=O)C |
| InChIKey | PMKLUARZKYGSOG-UHFFFAOYSA-N |
Product Overview
S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate (CAS 57074-35-8), with molecular formula C12H18O2S and molecular weight 226.10 g/mol. IUPAC: S-[2-(4-methyl-2-oxocyclohex-3-en-1-yl)propan-2-yl] ethanethioate.
Chemical Property Profile of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
Property Insights of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate. With a topological polar surface area (TPSA) of 59.4 Ų, S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate 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 S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate?
The CAS number of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate is 57074-35-8.
What is the molecular formula of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate?
The molecular formula of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate is C12H18O2S.
What is the molecular weight of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate?
The molecular weight of S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate is 226.10 g/mol.
Where can I buy S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate?
You can request a quote for S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate?
Yes, KEHONG BIO provides custom synthesis services for S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.