4ZD
Summary
| Name: | (2E)-3-(phenylsulfanyl)prop-2-enoic acid |
| Formula: | C9 H8 O2 S |
| Formal charge: | 0 |
| Formula weight: | 180.224 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(phenylsulfanyl)prop-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-phenylsulfanylprop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(S[C@H]=CC(=O)O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11) |
| InChIKey | InChI | 1.03 | QCLSYKCZWZYPIX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C\Sc1ccccc1 |
| SMILES | CACTVS | 3.385 | OC(=O)C=CSc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)SC=CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)SC=CC(=O)O |
