K0U
Summary
| Name: | (2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid |
| Formula: | C11 H11 Cl3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 313.628 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-methyl-2-[2,4,5-tris(chloranyl)phenyl]sulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl |
| InChI | InChI | 1.06 | InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | NZZHJGDJZXXDGX-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl |
