| Canonical Smiles | CC1=C(C=C(C(=N1)SCC2=CC=CC=C2)C#N)C(=O)C |
|---|---|
| IUPAC Name | 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile |
| InChIKey | FDMKMPPVHACAIP-UHFFFAOYSA-N |
| INCHI | 1S/C16H14N2OS/c1-11-15(12(2)19)8-14(9-17)16(18-11)20-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(C(=N1)SCC2=CC=CC=C2)C#N)C(=O)C |
| PubChem CID | 563832 |
| Molecular Weight | 282.36 |
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 | Aryl alkyl ketones 3-pyridinecarbonitriles Methylpyridines Alkylarylthioethers Benzene and substituted derivatives Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl ketone - Aryl thioether - Aryl alkyl ketone - 3-pyridinecarbonitrile - Alkylarylthioether - Methylpyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Azacycle - Carbonitrile - Nitrile - Sulfenyl compound - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen 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 | 282.400 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 282.083 Da |
| Monoisotopic Mass | 282.083 Da |
| Topological Polar Surface Area | 79.100 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 383.000 |
| 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 |
