| Canonical Smiles | C1=C(SC(=C1)Cl)C(=S)N |
|---|---|
| IUPAC Name | 5-chlorothiophene-2-carbothioamide |
| InChIKey | MLOPLHLFVKWWEM-UHFFFAOYSA-N |
| INCHI | 1S/C5H4ClNS2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8) |
| Isomeric SMILES | C1=C(SC(=C1)Cl)C(=S)N |
| PubChem CID | 15076240 |
| Molecular Weight | 177.68 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | 2,5-disubstituted thiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,5-disubstituted thiophenes |
| Alternative Parents | Aryl chlorides Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,5-disubstituted thiophene - Aryl halide - Aryl chloride - Heteroaromatic compound - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
| External Descriptors | Not available |
| Molecular Weight | 177.700 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 176.947 Da |
| Monoisotopic Mass | 176.947 Da |
| Topological Polar Surface Area | 86.400 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 128.000 |
| 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 |
