TL6
Summary
| Name: | (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE |
| Formula: | C10 H12 O2 S |
| Formal charge: | 0 |
| Formula weight: | 196.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2(5H)-one |
| OpenEye OEToolkits | 1.5.0 | (5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1SC(/C=C/C=C)(C(O)=C1C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C(O)[C@](C)(SC1=O)\C=C\C=C |
| SMILES | CACTVS | 3.341 | CC1=C(O)[C](C)(SC1=O)C=CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C([C@@](SC1=O)(C)\C=C\C=C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(SC1=O)(C)C=CC=C)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | TXGVAQMIEXZDPM-BRAIEQGRSA-N |
