| Canonical Smiles | CC1=CN=C(N=C1)SC |
|---|---|
| IUPAC Name | 5-methyl-2-methylsulfanylpyrimidine |
| InChIKey | HMROJJZKKIPDRB-UHFFFAOYSA-N |
| INCHI | 1S/C6H8N2S/c1-5-3-7-6(9-2)8-4-5/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CN=C(N=C1)SC |
| Alternate CAS | 100114-24-7 |
| PubChem CID | 18711500 |
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 | Aryl thioethers |
| Alternative Parents | Alkylarylthioethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen 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 | 140.210 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 140.041 Da |
| Monoisotopic Mass | 140.041 Da |
| Topological Polar Surface Area | 51.100 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 79.100 |
| 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 |
