A1B6L
Summary
| Name: | (6R)-6-(3-bromothiophen-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 |
| ACDLabs | 14.52 | (6R)-6-(3-bromothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (6~{R})-6-(3-bromanylthiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccsc1C1CCc2c(coc2C1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C13H11BrO3S/c14-10-3-4-18-12(10)7-1-2-8-9(13(15)16)6-17-11(8)5-7/h3-4,6-7H,1-2,5H2,(H,15,16)/t7-/m1/s1 |
| InChIKey | InChI | 1.06 | ODWZISHFSUJAIN-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1coc2C[C@@H](CCc12)c3sccc3Br |
| SMILES | CACTVS | 3.385 | OC(=O)c1coc2C[CH](CCc12)c3sccc3Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1csc(c1Br)[C@@H]2CCc3c(coc3C2)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1csc(c1Br)C2CCc3c(coc3C2)C(=O)O |
