T81
Summary
| Name: | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one |
| Formula: | C11 H15 Br N2 O S |
| Formal charge: | 0 |
| Formula weight: | 303.219 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Br |
| InChI | InChI | 1.03 | InChI=1S/C11H15BrN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3 |
| InChIKey | InChI | 1.03 | DJIREERJIYHRHW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2sc(Br)cc2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)Cc2sc(Br)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)Cc2ccc(s2)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)Cc2ccc(s2)Br |
