A1JIA
Summary
| Name: | (6~{S})-6-(5-bromanylthiophen-2-yl)-6,7-dihydro-1-benzofuran-3-carboxylic acid |
| Formula: | C13 H9 Br O3 S |
| Formal charge: | 0 |
| Formula weight: | 325.178 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S})-6-(5-bromanylthiophen-2-yl)-6,7-dihydro-1-benzofuran-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H9BrO3S/c14-12-4-3-11(18-12)7-1-2-8-9(13(15)16)6-17-10(8)5-7/h1-4,6-7H,5H2,(H,15,16)/t7-/m1/s1 |
| InChIKey | InChI | 1.06 | VOZJKUWWQVBFRP-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1coc2C[C@@H](C=Cc12)c3sc(Br)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1coc2C[CH](C=Cc12)c3sc(Br)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1[C@H]2Cc3c(c(co3)C(=O)O)C=C2)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1C2Cc3c(c(co3)C(=O)O)C=C2)Br |
