A1JS7
Summary
| Name: | (6~{S})-6-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
| Formula: | C13 H12 O3 S |
| Formal charge: | 0 |
| Formula weight: | 248.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S})-6-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H12O3S/c14-13(15)10-7-16-11-6-8(3-4-9(10)11)12-2-1-5-17-12/h1-2,5,7-8H,3-4,6H2,(H,14,15)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | XWUYLTHPXLPPNC-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1coc2C[C@H](CCc12)c3sccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1coc2C[CH](CCc12)c3sccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)[C@H]2CCc3c(coc3C2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)C2CCc3c(coc3C2)C(=O)O |
