| Canonical Smiles | C1=CC(=CC=C1C2=NSC(=N2)Cl)Cl |
|---|---|
| IUPAC Name | 5-chloro-3-(4-chlorophenyl)-1,2,4-thiadiazole |
| InChIKey | MZLWEBFWFODGTC-UHFFFAOYSA-N |
| INCHI | 1S/C8H4Cl2N2S/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H |
| Isomeric SMILES | C1=CC(=CC=C1C2=NSC(=N2)Cl)Cl |
| PubChem CID | 46318464 |
| Molecular Weight | 231.1 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | Aryl chlorides Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chlorobenzene - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
| Molecular Weight | 231.100 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 229.947 Da |
| Monoisotopic Mass | 229.947 Da |
| Topological Polar Surface Area | 54.000 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 174.000 |
| 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 |
