XO9
Summary
| Name: | 1,3-benzothiazole-2(3H)-thione |
| Synonyms: | 2-mercaptobenzothiazole, thione tautomer |
| Formula: | C7 H5 N S2 |
| Formal charge: | 0 |
| Formula weight: | 167.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,3-benzothiazole-2(3H)-thione |
| OpenEye OEToolkits | 2.0.7 | 3~{H}-1,3-benzothiazole-2-thione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C1Nc2ccccc2S1 |
| InChI | InChI | 1.06 | InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
| InChIKey | InChI | 1.06 | YXIWHUQXZSMYRE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | S=C1Nc2ccccc2S1 |
| SMILES | CACTVS | 3.385 | S=C1Nc2ccccc2S1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)NC(=S)S2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)NC(=S)S2 |
