≥97% 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 | CC(=O)C1=CN=C(N=C1Cl)SC |
|---|---|
| IUPAC Name | 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethanone |
| InChIKey | QHVLBWJEWVZLQX-UHFFFAOYSA-N |
| INCHI | 1S/C7H7ClN2OS/c1-4(11)5-3-9-7(12-2)10-6(5)8/h3H,1-2H3 |
| Isomeric SMILES | CC(=O)C1=CN=C(N=C1Cl)SC |
| PubChem CID | 85938240 |
| Molecular Weight | 202.66 |
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 | Aryl alkyl ketones Halopyrimidines Alkylarylthioethers Aryl chlorides Vinylogous halides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Halopyrimidine - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Ketone - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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 | 202.660 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 201.997 Da |
| Monoisotopic Mass | 201.997 Da |
| Topological Polar Surface Area | 68.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 179.000 |
| 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 |
![1-[4-chloro-2-(methylsulfanyl)pyrimidin-5-yl]ethan-1-one - ≥97% , CAS No.66116-82-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)