4NM
Summary
| Name: | (4-nitrophenyl)methanethiol |
| Formula: | C7 H7 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 169.201 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4-nitrophenyl)methanethiol |
| OpenEye OEToolkits | 3.1.0.0 | (4-nitrophenyl)methanethiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=[N+]([O-])c1ccc(CS)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2 |
| InChIKey | InChI | 1.06 | ACFHLWCEZHYYKX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1ccc(CS)cc1 |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1ccc(CS)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1CS)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1CS)[N+](=O)[O-] |
