≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 | C1CCC(CC1)C2=C(C(=O)NC(=N2)SC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C#N |
|---|---|
| IUPAC Name | 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile |
| InChIKey | BVWCKDMNROTYMZ-UHFFFAOYSA-N |
| INCHI | 1S/C18H15F3N4O3S/c19-18(20,21)11-6-7-14(13(8-11)25(27)28)29-17-23-15(10-4-2-1-3-5-10)12(9-22)16(26)24-17/h6-8,10H,1-5H2,(H,23,24,26) |
| Molecular Weight | 424.400 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | Trifluoromethylbenzenes Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Alkyl fluorides Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diarylthioether - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carbonitrile - Nitrile - Organic oxoazanium - Azacycle - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | 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 |
| Molecular Weight | 424.400 g/mol |
|---|---|
| XLogP3 | 4.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 3 |
| Exact Mass | 424.082 Da |
| Monoisotopic Mass | 424.082 Da |
| Topological Polar Surface Area | 136.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 790.000 |
| 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 |
![4-Cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile - ≥99% CAS No(301177-36-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/C/9/C946971.jpg)