for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC1=CC2=C(C=C1)NC(C(=S)C2=C3SC(=C(S3)C(=O)OC)C(=O)OC)(C)C |
|---|---|
| IUPAC Name | dimethyl 2-(6-ethoxy-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate |
| InChIKey | NZUQEPCQQATCGL-UHFFFAOYSA-N |
| INCHI | 1S/C20H21NO5S3/c1-6-26-10-7-8-12-11(9-10)13(16(27)20(2,3)21-12)19-28-14(17(22)24-4)15(29-19)18(23)25-5/h7-9,21H,6H2,1-5H3 |
| Isomeric SMILES | CCOC1=CC2=C(C=C1)NC(C(=S)C2=C3SC(=C(S3)C(=O)OC)C(=O)OC)(C)C |
| PubChem CID | 2839819 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Hydroquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroquinolines |
| Alternative Parents | Secondary alkylarylamines Alkyl aryl ethers Vinylogous thioesters Dicarboxylic acids and derivatives Benzenoids 1,3-dithioles Methyl esters Enoate esters Thioketones Thioenol ethers Ketene acetals Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Tetrahydroquinoline - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Vinylogous thioester - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Dithiole - 1,3-dithiole - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Ketene acetal or derivatives - Thioketone - Thioenolether - Carboxylic acid derivative - Ether - Azacycle - Secondary amine - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Thiocarbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. |
| External Descriptors | Not available |
| Molecular Weight | 451.600 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 451.058 Da |
| Monoisotopic Mass | 451.058 Da |
| Topological Polar Surface Area | 157.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 759.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
