≥97% 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 | CCN1C=C(C(=N1)C)C2=CC(=NC(=N2)SCC(=O)O)C(F)(F)F |
|---|---|
| IUPAC Name | 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid |
| InChIKey | SXCFUECQJVSHFA-UHFFFAOYSA-N |
| INCHI | 1S/C13H13F3N4O2S/c1-3-20-5-8(7(2)19-20)9-4-10(13(14,15)16)18-12(17-9)23-6-11(21)22/h4-5H,3,6H2,1-2H3,(H,21,22) |
| Isomeric SMILES | CCN1C=C(C(=N1)C)C2=CC(=NC(=N2)SCC(=O)O)C(F)(F)F |
| PubChem CID | 7016331 |
| Molecular Weight | 346.33 |
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 | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Alkylarylthioethers Pyrimidines and pyrimidine derivatives Pyrazoles Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Sulfenyl compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | 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 |
| Molecular Weight | 346.330 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Exact Mass | 346.071 Da |
| Monoisotopic Mass | 346.071 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 427.000 |
| 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 |
