2UB
Summary
| Name: | (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid |
| Formula: | C9 H7 Cl O2 S |
| Formal charge: | 0 |
| Formula weight: | 214.669 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | (E)-3-(4-chlorophenyl)-2-sulfanyl-prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(\C=C(\S)C(=O)O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+ |
| InChIKey | InChI | 1.03 | VYZXSVKKNPHGGV-VMPITWQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(S)=C/c1ccc(Cl)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)C(S)=Cc1ccc(Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1/C=C(\C(=O)O)/S)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C=C(C(=O)O)S)Cl |
