≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | CSC1=NC=C(C(=O)N1)C#N |
|---|---|
| IUPAC Name | 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile |
| InChIKey | XTLKENCFQIAAJK-UHFFFAOYSA-N |
| INCHI | 1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10) |
| Isomeric SMILES | CSC1=NC=C(C(=O)N1)C#N |
| Molecular Weight | 167.19 |
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 | Pyrimidones Alkylarylthioethers Hydropyrimidines Heteroaromatic compounds Lactams Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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 | 167.190 g/mol |
|---|---|
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 167.015 Da |
| Monoisotopic Mass | 167.015 Da |
| Topological Polar Surface Area | 90.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 296.000 |
| 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 |
H2525253