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 |