513
Summary
| Name: | 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE |
| Synonyms: | FRAGMENT CC33513 |
| Formula: | C9 H8 Br N S |
| Formal charge: | 0 |
| Formula weight: | 242.136 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(5-bromo-1-benzothiophen-3-yl)methanamine |
| OpenEye OEToolkits | 1.7.6 | (5-bromanyl-1-benzothiophen-3-yl)methanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2cc1c(scc1CN)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2 |
| InChIKey | InChI | 1.03 | DVYWOASQESEKEC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCc1csc2ccc(Br)cc12 |
| SMILES | CACTVS | 3.370 | NCc1csc2ccc(Br)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c(cs2)CN |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Br)c(cs2)CN |
