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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CN1C(=C(C(=N1)C(F)(F)F)C#N)SC2=CC=CC=C2Cl |
|---|---|
| IUPAC Name | 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile |
| InChIKey | ODWZADFXMANGRX-UHFFFAOYSA-N |
| INCHI | 1S/C12H7ClF3N3S/c1-19-11(20-9-5-3-2-4-8(9)13)7(6-17)10(18-19)12(14,15)16/h2-5H,1H3 |
| Isómeros SMILES | CN1C(=C(C(=N1)C(F)(F)F)C#N)SC2=CC=CC=C2Cl |
| PubChem CID | 1475829 |
| Peso molecular | 317.72 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Diarylthioethers |
| Alternative Parents | Thiophenol ethers Chlorobenzenes Aryl chlorides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diarylthioether - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrazole - Heteroaromatic compound - Azole - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organochloride - Alkyl halide - Alkyl fluoride - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
| Peso molecular | 317.720 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 317 Da |
| Monoisotopic Mass | 317 Da |
| Topological Polar Surface Area | 66.900 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 397.000 |
| 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 |
![5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile , CAS No.318239-36-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)