S3C
Summary
| Name: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid |
| Formula: | C9 H5 Cl3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 283.559 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (Z)-2-sulfanyl-3-[2,3,6-tris(chloranyl)phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl |
| InChI | InChI | 1.03 | InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3- |
| InChIKey | InChI | 1.03 | ZCOCHUAGSBNGCP-CLTKARDFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl |
| SMILES | CACTVS | 3.385 | OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl |
