| Canonical Smiles | CC(C)CSC1=NC=C(C=N1)Br |
|---|---|
| IUPAC Name | 5-bromo-2-(2-methylpropylsulfanyl)pyrimidine |
| InChIKey | QKOBLHJEXDEJHR-UHFFFAOYSA-N |
| INCHI | 1S/C8H11BrN2S/c1-6(2)5-12-8-10-3-7(9)4-11-8/h3-4,6H,5H2,1-2H3 |
| Isomeric SMILES | CC(C)CSC1=NC=C(C=N1)Br |
| PubChem CID | 53217405 |
| Molecular Weight | 247.16 |
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 | Halopyrimidines Alkylarylthioethers Aryl bromides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl bromide - Aryl halide - Pyrimidine - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen 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 | 247.160 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 245.983 Da |
| Monoisotopic Mass | 245.983 Da |
| Topological Polar Surface Area | 51.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 124.000 |
| 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 |
