≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CCOC(=O)CCSC1=C(C(=CC(=N1)C2=CC3=C(C=C2)OCO3)C(F)(F)F)C#N |
|---|---|
| IUPAC Name | ethyl 3-[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylpropanoate |
| InChIKey | JCKKUKMMDIAXPR-UHFFFAOYSA-N |
| INCHI | 1S/C19H15F3N2O4S/c1-2-26-17(25)5-6-29-18-12(9-23)13(19(20,21)22)8-14(24-18)11-3-4-15-16(7-11)28-10-27-15/h3-4,7-8H,2,5-6,10H2,1H3 |
| Isomeric SMILES | CCOC(=O)CCSC1=C(C(=CC(=N1)C2=CC3=C(C=C2)OCO3)C(F)(F)F)C#N |
| PubChem CID | 1005424 |
| Molecular Weight | 424.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | 3-pyridinecarbonitriles Alkylarylthioethers Benzenoids Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Acetals Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Nitriles Carbonyl compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Aryl thioether - 3-pyridinecarbonitrile - Alkylarylthioether - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Oxacycle - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 424.400 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 424.07 Da |
| Monoisotopic Mass | 424.07 Da |
| Topological Polar Surface Area | 107.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 626.000 |
| 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 |
![3-(6-Benzo[1,3]dioxol-5-yl-3-cyano-4-trifluoromethyl-pyridin-2-ylsulfanyl)-propionic acid ethyl ester - ≥90% , CAS No.625376-94-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)