R7A
Summary
| Name: | S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| Formula: | C10 H17 Br N O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 343.281 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| OpenEye OEToolkits | 1.7.6 | 3-bromanyl-1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-4-(methylsulfonylsulfanylmethyl)pyrrole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3 |
| InChIKey | InChI | 1.03 | KUZFUMWORONOQW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O |
| SMILES | CACTVS | 3.370 | CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C |
