440
Summary
| Name: | 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol |
| Formula: | C13 H16 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 284.394 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol |
| OpenEye OEToolkits | 1.5.0 | 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(OCC#CC)cc1)CCCS |
| SMILES_CANONICAL | CACTVS | 3.341 | CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS |
| SMILES | CACTVS | 3.341 | CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC#CCOc1ccc(cc1)S(=O)(=O)CCCS |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC#CCOc1ccc(cc1)S(=O)(=O)CCCS |
| InChI | InChI | 1.03 | InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3 |
| InChIKey | InChI | 1.03 | CARKQNSZFCLNKM-UHFFFAOYSA-N |
