![Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester structure](/static/products/372/372181-17-4.png)
Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester
TL;DR: Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester (CAS 372181-17-4) is a chemical compound with molecular formula C22H27NO4S2 and molecular weight 433.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-ethyl [2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanylmethanethioate
Also Known As: Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester, Dithiocarbonic acid, O-ethyl-, S-[2-[1,2,3,4-tetrahydro-1-(4,4-dimethyl-2,6-dioxo)cyclohexyl]isoquinolin-2-yl]-2-oxo]ethyl ester, O-ethyl [2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanylmethanethioate, S-(2-(1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) O-ethyl carbonodithioate, S-[2-(1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl] o-ethyl dithiocarbonate #
| Molecular Formula | C22H27NO4S2 |
|---|---|
| Molecular Weight | 433.14 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 433.13815 |
| Heavy Atoms | 29 |
| Complexity | 658.0 |
Chemical Identifiers
| CAS Number | 372181-17-4 |
|---|---|
| SMILES | CCOC(=S)SCC(=O)N1CCC2=CC=CC=C2C1C3C(=O)CC(CC3=O)(C)C |
| InChIKey | UWHUITWCFHXLCH-UHFFFAOYSA-N |
Product Overview
Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester (CAS 372181-17-4), with molecular formula C22H27NO4S2 and molecular weight 433.14 g/mol. IUPAC: O-ethyl [2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanylmethanethioate.
Chemical Property Profile of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester
Property Insights of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester
The XLogP value of 3.7 indicates that Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester. Following Lipinski's Rule of Five, Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester has 0 hydrogen bond donor(s) and 6 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 Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester?
The CAS number of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester is 372181-17-4.
What is the molecular formula of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester?
The molecular formula of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester is C22H27NO4S2.
What is the molecular weight of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester?
The molecular weight of Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester is 433.14 g/mol.
Where can I buy Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester?
You can request a quote for Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.