Erucin
PubChem CID: 78160
Connections displayed (default: 10).
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| Compound Synonyms | Erucin, 4430-36-8, 4-methylthiobutyl isothiocyanate, 1-isothiocyanato-4-methylsulfanylbutane, 4-(Methylthio)butyl isothiocyanate, 4-(METHYLTHIOL)-1-(ISOTHIOCYANATO)BUTANE, (4-isothiocyanatobutyl)(methyl)sulfane, CCRIS 9056, UNII-CTE370DL3U, CTE370DL3U, 1-isothiocyanato-4-(methylsulfanyl)butane, Butane, 1-isothiocyanato-4-(methylthio)-, FEMA NO. 4414, Isothiocyanic acid, 4-(methylthio)butyl ester, DTXSID80196117, erucin, 1-isothiocyanato-4-(methylthio)butane, 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE [FHFI], 4-methyl thiobutyl isothiocyanate, CCRIS 9056(Erucin)?, SCHEMBL435774, CHEMBL2151143, DTXCID90118608, CHEBI:180130, 1-isothiocyanato-4-methylthiobutane, BDBM50104737, MFCD01656048, 1-isothiocyanato-4-methylsulanylbutane, AKOS006278172, AT33616, FM25965, 1-isothiocyanato-4-(methylthio)-butane, DA-49734, 1-Isothiocyanato-4-(methylsulphanyl)butane, HY-121323, CS-0081434, E1455, NS00122221, Q27275769, 4-Methylsulfanyl-butyl isothiocyanate1-isotiocyanato-4-methylsulfanyl-butaneerucin, Erucin, 630-604-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSCCCCN=C=S |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Isothiocyanates |
| Description | Occurs in seeds of salad rocket. Erucin is found in many foods, some of which are brassicas, cabbage, kohlrabi, and white cabbage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-4-methylsulfanylbutane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.0 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4-(Methylthio)butyl isothiocyanate, 4-(Methylthio)butyl mustard oil, 4-Methylthiobutyl isothiocyanate, Erucin, 4-(methylthio)Butyl isothiocyanate, 4-(methylthio)Butyl mustard oil, 1-Isothiocyanato-4-(methylsulphanyl)butane, 4-(methylthio)butyl isothiocyanate, 4-methylthiobutyl isothiocyanate, 4-methylthiobutyl-isothiocyanate, erucin |
| Esol Class | Soluble |
| Functional Groups | CN=C=S, CSC |
| Compound Name | Erucin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 161.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 161.033 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 161.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.374829 |
| Inchi | InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 |
| Smiles | CSCCCCN=C=S |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700295 - 3. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955