4YZ
Summary
| Name: | 3-[(4-chlorophenyl)sulfanyl]propanoic acid |
| Formula: | C9 H9 Cl O2 S |
| Formal charge: | 0 |
| Formula weight: | 216.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-chlorophenyl)sulfanyl]propanoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-(4-chlorophenyl)sulfanylpropanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(SCCC(=O)O)cc1)Cl |
| InChI | InChI | 1.03 | InChI=1S/C9H9ClO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12) |
| InChIKey | InChI | 1.03 | JGJULSJGGIMHBK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCSc1ccc(Cl)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCSc1ccc(Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1SCCC(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1SCCC(=O)O)Cl |
