≥90% 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.
| Sonrisas canónicas | COC(=O)CC(=O)CSC1=C(C=C2CCCCCC2=N1)C#N |
|---|---|
| IUPAC Name | methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate |
| InChIKey | GDAUPGIZRBSUHG-UHFFFAOYSA-N |
| INCHI | 1S/C16H18N2O3S/c1-21-15(20)8-13(19)10-22-16-12(9-17)7-11-5-3-2-4-6-14(11)18-16/h7H,2-6,8,10H2,1H3 |
| Isómeros SMILES | COC(=O)CC(=O)CSC1=C(C=C2CCCCCC2=N1)C#N |
| PubChem CID | 973716 |
| Peso molecular | 318.39 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Clase | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Fatty acid methyl esters Beta-keto acids and derivatives Alkylarylthioethers Pyridines and derivatives 1,3-dicarbonyl compounds Methyl esters Heteroaromatic compounds Ketones Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl thioether - Beta-keto acid - Fatty acid ester - Alkylarylthioether - Fatty acid methyl ester - Keto acid - Pyridine - Fatty acyl - 1,3-dicarbonyl compound - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
| Peso molecular | 318.400 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 318.104 Da |
| Monoisotopic Mass | 318.104 Da |
| Topological Polar Surface Area | 105.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 460.000 |
| 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 |
![methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate - ≥90% , CAS No.674805-91-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)