A1JR3
Summary
| Name: | (6S)-6-(4-bromanylthiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
| Formula: | C13 H11 Br O3 S |
| Formal charge: | 0 |
| Formula weight: | 327.194 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S})-6-(4-bromanylthiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H11BrO3S/c14-8-4-12(18-6-8)7-1-2-9-10(13(15)16)5-17-11(9)3-7/h4-7H,1-3H2,(H,15,16) |
| InChIKey | InChI | 1.06 | AWIGMHQXEGDTFR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1coc2C[C@H](CCc12)c3scc(Br)c3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1coc2C[CH](CCc12)c3scc(Br)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(csc1[C@H]2CCc3c(coc3C2)C(=O)O)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(csc1C2CCc3c(coc3C2)C(=O)O)Br |
