TL5
Summary
| Name: | (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE |
| Formula: | C12 H16 O2 S |
| Formal charge: | 0 |
| Formula weight: | 224.319 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2(5H)-one |
| OpenEye OEToolkits | 1.5.0 | (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dienyl]thiophen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1SC(/C=C(/C=C/C)C)(C(O)=C1C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(=C1O)C |
| SMILES | CACTVS | 3.341 | CC=CC(C)=C[C]1(C)SC(=O)C(=C1O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C\C=C\C(=C\[C@@]1(C(=C(C(=O)S1)C)O)C)\C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC=CC(=CC1(C(=C(C(=O)S1)C)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | FVTQYHVYLPKMOX-SJFBBLFCSA-N |
