HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 313613Generated: November 4, 2026
4-[(4-Methylphenyl)thio]-7-nitro-2,1,3-benzoxadiazole
https://huagongshe.com/en/chemical/313613
Identifiers & Physical Properties
| CAS No. | 53619-61-7 |
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| Molecular formula | C13H9N3O3S |
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| Average molar mass | 287.3 g/mol |
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| Monoisotopic mass | 287.03646233 g/mol |
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| SMILES | Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1 |
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| InChIKey | SQAVTBVSLRAJAT-UHFFFAOYSA-N |
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| PubChem CID | 313613 |
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| ChEMBL | CHEMBL2409283 |
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| DTXSID | DTXSID90310564 |
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Chemical & Physical Properties
| XLogP | 3.4 |
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| Topological polar surface area | 110 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 6 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 20 |
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| Formal charge | 0 |
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| Complexity | 357 |
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![4-[(4-Methylphenyl)thio]-7-nitro-2,1,3-benzoxadiazole molecular structure](/img/chemical/313613.png)