TLH
Summary
| Name: | (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one |
| Formula: | C12 H11 F3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 292.274 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-(trifluoroacetyl)thiophen-2(5H)-one |
| OpenEye OEToolkits | 1.9.2 | (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | GYCDWYUIZVRBIM-MVIFTORASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)/C=C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C=C |
