| Canonical Smiles | CSC1=NC=CC(=N1)C2=CC=CS2 |
|---|---|
| IUPAC Name | 2-methylsulfanyl-4-thiophen-2-ylpyrimidine |
| InChIKey | UAYLFPXPMKOTKN-UHFFFAOYSA-N |
| INCHI | 1S/C9H8N2S2/c1-12-9-10-5-4-7(11-9)8-3-2-6-13-8/h2-6H,1H3 |
| Isomeric SMILES | CSC1=NC=CC(=N1)C2=CC=CS2 |
| PubChem CID | 2820452 |
| Molecular Weight | 208.3 |
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 Thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Thiophene - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen 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 | 208.300 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 208.013 Da |
| Monoisotopic Mass | 208.013 Da |
| Topological Polar Surface Area | 79.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 166.000 |
| 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 |
