| Phytochemical Name : Allyl isothiocyanate |
| PCNDIDA0064 |
| Pubchem CID : 5971 |
| Molecular formula: C4H5NS |
| Canonical SMILES : C=CCN=C=S |
Synonymes : ALLYL ISOTHIOCYANATE|57-06-7|3-isothiocyanatoprop-1-ene|AITC|Redskin|ALLYLISOTHIOCYANATE|Allylsenevol|Allylsenfoel|Oleum sinapis|Allylsevenolum|Senfoel|Allyl isosulfocyanate|1-Propene, 3-isothiocyanato-|Allyspol|Carbospol|3-Isothiocyanato-1-propene|2-Propenyl isothiocyanate|Senf oel|Oleum sinapis volatile|Isothiocyanate d'allyle|Allyl sevenolum|8007-40-7|Isothiocyanic acid allyl ester|Allyspol 75EC|Allyl thioisocyanate|FEMA No. 2034|Allyl isosulphocyanate|Caswell No. 027|Isothiocyansaeureallylester|Allylisothiokyanat [Czech]|NCI-C50464|Senf oel [German]|Allylsenfoel [German]|Allyl isothiocyanate (natural)|Isothiocyanic acid, allyl ester|FEMA Number 2034|Allylisothiokyanat|NSC 5572|CCRIS 20|Allyl isothiocyanate [USAN]|Allyl isothiocyanate, non-perfume grade|HSDB 617|Allyl isothiocyanate, stabilized|Isothiocyanate d'allyle [French]|NSC-5572|EINECS 200-309-2|UN1545|EPA Pesticide Chemical Code 004901|Propene, 3-isothiocyanato-|Allyl isothiocyanate (USP)|BRN 0773748|UNII-BN34FX42G3|3-iso-Thiocyanatoprop-1-ene|AI3-15283|FEMA No. 2760|FEMA No. 2761|BN34FX42G3|CHEMBL233248|DTXSID3020047|CHEBI:73224|Fats and Glyceridicoils, mustard|Mustard, brown (Brassica spp.)|Allyl isothiocyanate [USAN:USP]|Mustard, yellow (Brassica spp.)|EINECS 232-358-0|NCGC00091743-01|DTXCID8047|CAS-57-06-7|allyl isorhodanide|Wasaouro EXT|allylisothiocyanat-|allyl thiocarbonimide|MFCD00004822|AITK|isotiocianato de alilo|Propenyl isothiocyanate|3-isothiocyanatopropene|ol eum sinapis volatile|3-isothiocyanato-propene|Isothiocyanato-1-propene|2-isotiocianato propenilo|3-isotiocianato-1-propeno|D0BQ8Y|Allyl isothiocyanate, 97%|WLN: SCN2U1|3-isothiocyanato-prop-1-ene|Potassium allyl isothiocyanate|1-propeno, 3-isotiocianato-|Allyl isothiocyanate, inhibited|GTPL2420|UNII-3ZT10W4376|ALLYL ISOTHIOCYANATE [MI]|NSC5572|ALLYL ISOTHIOCYANATE [FCC]|HMS3264D06|Pharmakon1600-01506103|ALLYL ISOTHIOCYANATE [FHFI]|ALLYL ISOTHIOCYANATE [HSDB]|ALLYL ISOTHIOCYANATE [IARC]|Tox21_111165|Tox21_202249|Tox21_302890|ALLYL ISOTHIOCYANATE [MART.]|Allyl isothiocyanate, >=95%, FCC|BDBM50203072|NA1545|NSC760137|STL194262|ALLYL ISOTHIOCYANATE [WHO-DD]|Allyl isothiocyanate non-perfume grade|ISOTHIOCYANIC ACID,ALLYL ESTER|AKOS000119301|CCG-213613|LS-1387|LS-3207|NSC-760137|NCGC00091743-02|NCGC00256536-01|NCGC00259798-01|BP-12926|Isothiocyanic acid allyl ester (6CI8CI)|ALLYL ISOTHIOCYANATE [USP MONOGRAPH]|Allyl isothiocyanate, purum, >=98% (GC)|Potassium, (1-isothiocyanato-2-propenyl)-|I0185|EN300-19008|C19317|D02818|AB01563144_01|Q419406|Allyl isothiocyanate 100 microg/mL in Acetonitrile|Allyl isothiocyanate, stabilized (0.1% tocopherols)|J-512735|Allyl isothiocyanate, contains BHT as stabilizer, 95%|Allyl isothiocyanate, stabilized [UN1545] [Poison]|Allyl isothiocyanate, stabilized [UN1545] [Poison]|F9995-1653|Z104472178|Allyl isothiocyanate, PESTANAL(R), analytical standard, stabilized |
| Structure | |
| 3D structure | 2D structure |
![]() |
| Log Po/w (iLOGP) : 1.930 |
| Log Po/w (XLOGP3) : 2.410 |
| Log Po/w (WLOGP) : 1.280 |
| Log Po/w (MLOGP) : 1.980 |
| Log Po/w (SILICOS-IT) : 2.370 |
| Consensus Log Po/w : 1.990 |

