TLJ
Summary
| Name: | (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one |
| Formula: | C13 H18 O2 S |
| Formal charge: | 0 |
| Formula weight: | 238.346 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-propylthiophen-2(5H)-one |
| OpenEye OEToolkits | 1.7.6 | (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-propyl-thiophen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C |
| InChI | InChI | 1.03 | InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,14H,2,5,7H2,1,3-4H3/b9-8+/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | FWXFBNQENPGUSS-MMQHEFTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C |
| SMILES | CACTVS | 3.385 | CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCC1=C(C(SC1=O)(C)C=C(C)C=C)O |
