TLG
Summary
| Name: | (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
| Formula: | C12 H14 O3 S |
| Formal charge: | 0 |
| Formula weight: | 238.303 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
| OpenEye OEToolkits | 1.7.6 | (5R)-3-ethanoyl-5-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | UBMUOEDBRIIXFH-ZHRWSRJISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C |
| SMILES | CACTVS | 3.385 | CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C=C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C |
