RB7
Summary
| Name: | N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine |
| Formula: | C11 H16 Br N O2 S |
| Formal charge: | 0 |
| Formula weight: | 306.219 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(4-bromanyl-3-methyl-phenyl)methyl]-2-methylsulfonyl-ethanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(Br)c(cc1CNCCS(C)(=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3 |
| InChIKey | InChI | 1.03 | ODRAFWBQWMPBEH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(CNCC[S](C)(=O)=O)ccc1Br |
| SMILES | CACTVS | 3.385 | Cc1cc(CNCC[S](C)(=O)=O)ccc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(ccc1Br)CNCCS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(ccc1Br)CNCCS(=O)(=O)C |
