| Canonical Smiles | CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2 |
|---|---|
| IUPAC Name | 5-ethylsulfonyl-3H-1,3-benzoxazole-2-thione |
| InChIKey | NGYFZFOTGFAZBR-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NO3S2/c1-2-15(11,12)6-3-4-8-7(5-6)10-9(14)13-8/h3-5H,2H2,1H3,(H,10,14) |
| Isomeric SMILES | CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2 |
| PubChem CID | 2367458 |
| Molecular Weight | 243.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazoles |
| Alternative Parents | Benzenoids Sulfones Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazole - Benzenoid - Azole - Oxazole - Sulfone - Sulfonyl - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 243.300 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 243.002 Da |
| Monoisotopic Mass | 243.002 Da |
| Topological Polar Surface Area | 95.900 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 360.000 |
| 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 |
