| Phytochemical Name : Ajoene |
| PCNDIDA0040 |
| Pubchem CID : 5386591 |
| Molecular formula: C9H14OS3 |
| Canonical SMILES : C=CCSSC=CCS(=O)CC=C |
Synonymes : Ajoene|(E)-Ajoene|92285-01-3|92284-99-6|Ajoene, (E)-|E-Ajoene|4,5,9-Trithiadodeca-1,6,11-triene 9-oxide|NSC614554|UNII-W36UK64JYA|NSC 614554|NSC-614554|W36UK64JYA|Disulfide, 2-propen-1-yl (1E)-3-(2-propen-1-ylsulfinyl)-1-propen-1-yl|CHEMBL122890|UNII-99A0041VG8|CHEBI:80708|(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene|Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl|Ajoene (not validated)|Disulfide, 2-propenyl (1E)-3-(2-propenylsulfinyl)-1-propenyl|Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, (E)-|E/Z Ajoene (~20per cent in Ethyl Acetate)|trans-Ajoene|2-Propen-1-yl[3-(2-propen-1-ylsulfinyl)-1-propen-1-yl] disulfide|Disulfide, 2-propen-1-yl [3-(2-propen-1-ylsulfinyl)-1-propen-1-yl]|Ajoene, trans-|2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide|SCHEMBL465526|C9H14OS3|AJOENE (E)-FORM [MI]|2C9H14OS3|DTXSID501318485|C9-H14-O-S3|BDBM50240785|AKOS040754739|AKOS040755267|99A0041VG8|HY-106784A|HY-106784|LS-178167|CS-0026551|CS-0173650|Q338762|(E)-1-(allyldisulfanyl)-3-allylsulfinyl-prop-1-ene|(e,z)-4,5,9-trithiadodeca-1,6,11-triene 9-oxide|(E)-1-allyl-2-(3-(allylsulfinyl)prop-1-enyl)disulfane|(E)-1-Allyldisulfanyl-3-(prop-2-ene-1-sulfinyl)-propene|2-Propen-1-yl [3-(2-propen-1-ylsulfinyl)-1-propen-1-yl] disulfide |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.740 |
| Log Po/w (XLOGP3) : 1.710 |
| Log Po/w (WLOGP) : 3.870 |
| Log Po/w (MLOGP) : 2.100 |
| Log Po/w (SILICOS-IT) : 2.200 |
| Consensus Log Po/w : 2.520 |