for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1(C(=S)C(=C2SC(=C(S2)C(=O)OC)C(=O)OC)C3=CC=CC=C3N1C(=O)C4CC4)C |
|---|---|
| IUPAC Name | dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate |
| InChIKey | HMBWBWVQCQYRGF-UHFFFAOYSA-N |
| INCHI | 1S/C22H21NO5S3/c1-22(2)17(29)14(21-30-15(19(25)27-3)16(31-21)20(26)28-4)12-7-5-6-8-13(12)23(22)18(24)11-9-10-11/h5-8,11H,9-10H2,1-4H3 |
| Molecular Weight | 475.6 |
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 | Vinylogous thioesters Benzenoids Cyclopropanecarboxylic acids and derivatives Dicarboxylic acids and derivatives 1,3-dithioles Tertiary carboxylic acid amides Enoate esters Methyl esters Thioketones Thioenol ethers Ketene acetals Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Tetrahydroquinoline - Cyclopropanecarboxylic acid or derivatives - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous thioester - Tertiary carboxylic acid amide - Methyl ester - 1,3-dithiole - Dithiole - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Thioketone - Thioenolether - Carboxamide group - Carboxylic acid ester - Ketene acetal or derivatives - Azacycle - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Thiocarbonyl group - Organopnictogen compound - 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 | 475.600 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 475.058 Da |
| Monoisotopic Mass | 475.058 Da |
| Topological Polar Surface Area | 156.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 888.000 |
| 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 |
![Dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate , CAS No.330833-97-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)