3N2
Summary
| Name: | (5-chloro-1-benzothiophen-3-yl)acetic acid |
| Formula: | C10 H7 Cl O2 S |
| Formal charge: | 0 |
| Formula weight: | 226.679 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5-chloro-1-benzothiophen-3-yl)acetic acid |
| OpenEye OEToolkits | 1.7.0 | 2-(5-chloro-1-benzothiophen-3-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc1c2cc(Cl)ccc2sc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)Cc1csc2ccc(Cl)cc12 |
| SMILES | CACTVS | 3.370 | OC(=O)Cc1csc2ccc(Cl)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1Cl)c(cs2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1Cl)c(cs2)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13) |
| InChIKey | InChI | 1.03 | QQKKTOPRRGBBCT-UHFFFAOYSA-N |
