3N1
Summary
| Name: | (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid |
| Formula: | C11 H9 Cl O2 S |
| Formal charge: | 0 |
| Formula weight: | 240.706 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid |
| OpenEye OEToolkits | 1.7.0 | 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc2sc1ccc(Cl)cc1c2C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1c(CC(O)=O)sc2ccc(Cl)cc12 |
| SMILES | CACTVS | 3.370 | Cc1c(CC(O)=O)sc2ccc(Cl)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c2cc(ccc2sc1CC(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c2cc(ccc2sc1CC(=O)O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14) |
| InChIKey | InChI | 1.03 | QNJIHQOPIPJYLU-UHFFFAOYSA-N |
