DZK
Summary
| Name: | (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid |
| Formula: | C11 H12 O4 S |
| Formal charge: | 0 |
| Formula weight: | 240.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H12O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | PLQQDQFONINWJP-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](SCc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](SCc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CS[C@@H](CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CSC(CC(=O)O)C(=O)O |
