JKE
2-sulfanylbenzoic acid
| Created: | 2010-12-20 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 16 |
| Chiral Atom Count | 0 |
| Bond Count | 16 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | 2-sulfanylbenzoic acid |
| Systematic Name (OpenEye OEToolkits) | 2-sulfanylbenzoic acid |
| Formula | C7 H6 O2 S |
| Molecular Weight | 154.186 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccccc1S |
| SMILES | CACTVS | 3.370 | OC(=O)c1ccccc1S |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(c(c1)C(=O)O)S |
| Canonical SMILES | CACTVS | 3.370 | OC(=O)c1ccccc1S |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(c(c1)C(=O)O)S |
| InChI | InChI | 1.03 | InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) |
| InChIKey | InChI | 1.03 | NBOMNTLFRHMDEZ-UHFFFAOYSA-N |
Drug Info: DrugBank
| DrugBank ID | DB14026 |
|---|---|
| Name | Thiosalicylic acid |
| Groups | experimental |
| Synonyms |
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| Categories |
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| CAS number | 147-93-3 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 5443 |
| ChEMBL | CHEMBL119888 |
| ChEBI | CHEBI:59124 |
| CCDC/CSD | ZZZLWW01, ZZZLWW03, RONBEE |
| COD | 2108130, 2011098 |
