WL0
Summary
| Name: | 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid |
| Formula: | C11 H12 N2 O3 S4 |
| Formal charge: | 0 |
| Formula weight: | 348.485 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C1SC(=NN1c1ccccc1)SCCCS(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C11H12N2O3S4/c14-20(15,16)8-4-7-18-10-12-13(11(17)19-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15,16) |
| InChIKey | InChI | 1.06 | RPZFQBBXJDLRSJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2 |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N2C(=S)SC(=N2)SCCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N2C(=S)SC(=N2)SCCCS(=O)(=O)O |
