| Canonical Smiles | CC1=CN=C(N=C1)S(=O)(=O)C |
|---|---|
| IUPAC Name | 5-methyl-2-methylsulfonylpyrimidine |
| InChIKey | VKXMPLKKSLHNQY-UHFFFAOYSA-N |
| INCHI | 1S/C6H8N2O2S/c1-5-3-7-6(8-4-5)11(2,9)10/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CN=C(N=C1)S(=O)(=O)C |
| PubChem CID | 53487069 |
| Molecular Weight | 172.21 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidines and pyrimidine derivatives |
| Alternative Parents | Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidine - Heteroaromatic compound - Sulfonyl - Sulfone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 172.210 g/mol |
|---|---|
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 172.031 Da |
| Monoisotopic Mass | 172.031 Da |
| Topological Polar Surface Area | 68.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 211.000 |
| 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 |
