| Canonical Smiles | C1=CC=C(C=C1)CSC2=NC(=O)NS2 |
|---|---|
| IUPAC Name | 5-benzylsulfanyl-1,2,4-thiadiazol-3-one |
| InChIKey | GTLZSTJXXWVOJT-UHFFFAOYSA-N |
| INCHI | 1S/C9H8N2OS2/c12-8-10-9(14-11-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) |
| Isomeric SMILES | C1=CC=C(C=C1)CSC2=NC(=O)NS2 |
| PubChem CID | 2756659 |
| Molecular Weight | 224.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Alkylarylthioethers Benzene and substituted derivatives Thiadiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Thiadiazole - Heteroaromatic compound - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
| Melt Point(°C) | 123-125° |
|---|---|
| Molecular Weight | 224.300 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 224.008 Da |
| Monoisotopic Mass | 224.008 Da |
| Topological Polar Surface Area | 92.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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 |
