BY1
Summary
| Name: | 3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile |
| Synonyms: | BAY 11-7082 |
| Formula: | C10 H9 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 207.249 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile |
| OpenEye OEToolkits | 1.7.6 | (E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(\C=C\C#N)c1ccc(cc1)C |
| InChI | InChI | 1.03 | InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3 |
| InChIKey | InChI | 1.03 | DOEWDSDBFRHVAP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)/C=C/C#N |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)C=CC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)S(=O)(=O)/C=C/C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)S(=O)(=O)C=CC#N |
