| Canonical Smiles | CC1=CC=C(C=C1)SC2=C(C=C(C=C2)N)C#N |
|---|---|
| IUPAC Name | 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile |
| InChIKey | MPGSZAWAWIUJLX-UHFFFAOYSA-N |
| INCHI | 1S/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)SC2=C(C=C(C=C2)N)C#N |
| PubChem CID | 2767428 |
| Molecular Weight | 240.33 |
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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 | Diarylthioethers |
| Alternative Parents | Thiophenol ethers Benzonitriles Aniline and substituted anilines Toluenes Sulfenyl compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diarylthioether - Benzonitrile - Thiophenol ether - Aniline or substituted anilines - Toluene - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organopnictogen compound - Amine - Primary amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | 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 |
| Molecular Weight | 240.330 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 240.072 Da |
| Monoisotopic Mass | 240.072 Da |
| Topological Polar Surface Area | 75.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 288.000 |
| 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 |
![5-Amino-2-[(4-methylphenyl)sulfanyl]benzenecarbonitrile - ≥97% , CAS No.303148-03-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)