| Sonrisas canónicas | C1=CC=C(C=C1)SC2=C(C=C(C=C2)N)C#N |
|---|---|
| IUPAC Name | 5-amino-2-phenylsulfanylbenzonitrile |
| InChIKey | BIGAQSPPHVBONE-UHFFFAOYSA-N |
| INCHI | 1S/C13H10N2S/c14-9-10-8-11(15)6-7-13(10)16-12-4-2-1-3-5-12/h1-8H,15H2 |
| Isómeros SMILES | C1=CC=C(C=C1)SC2=C(C=C(C=C2)N)C#N |
| PubChem CID | 1471779 |
| Peso molecular | 226.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Clase | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | Thiophenol ethers Benzonitriles Aniline and substituted anilines Sulfenyl compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diarylthioether - Benzonitrile - Thiophenol ether - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
| Peso molecular | 226.300 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 226.056 Da |
| Monoisotopic Mass | 226.056 Da |
| Topological Polar Surface Area | 75.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 264.000 |
| 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 |
