≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=C(C=C1)NC2=NN=C(S2)SCC3=CC=C(C=C3)C#N |
|---|---|
| IUPAC Name | 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile |
| InChIKey | BFEWIHPZRPKPDL-UHFFFAOYSA-N |
| INCHI | 1S/C16H12N4S2/c17-10-12-6-8-13(9-7-12)11-21-16-20-19-15(22-16)18-14-4-2-1-3-5-14/h1-9H,11H2,(H,18,19) |
| Isomeric SMILES | C1=CC=C(C=C1)NC2=NN=C(S2)SCC3=CC=C(C=C3)C#N |
| PubChem CID | 2088994 |
| Molecular Weight | 324.43 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Aniline and substituted anilines Alkylarylthioethers 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Sulfenyl compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Benzonitrile - Aniline or substituted anilines - 2-amino-5-substituted-1,3,4-thiadiazole - Alkylarylthioether - 2-amino-1,3,4-thiadiazole - Azole - Heteroaromatic compound - Thiadiazole - Carbonitrile - Nitrile - Secondary amine - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Molecular Weight | 324.400 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 324.05 Da |
| Monoisotopic Mass | 324.05 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 22 |
| 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 |
![4-{[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzenecarbonitrile - ≥90% , CAS No.782457-31-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)