1.02010-04-08 22:10:17 UTC2019-11-26 03:07:17 UTCFDB0126435-Isothiocyanato-1-penteneMustard oil from rape (Brassica napus), brown mustard (Brassica juncea) and other crucifers. Formed from 4-Pentenyl glucosinolate <ht>LBB30-J</ht>. 5-Isothiocyanato-1-pentene is found in many foods, some of which are brassicas, rocket salad (sspecies), cabbage, and wasabi.1-Pentene, 5-isothiocyanato-4-Pentenyl isothiocyanate5-isothiocyano-1-penteneC6H9NS127.207127.0455699835-isothiocyanatopent-1-ene1-pentene, 5-isothiocyanato-18060-79-2C=CCCCN=C=SInChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2DBISBKDNOKIADM-UHFFFAOYSA-N belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.IsothiocyanatesOrganic compoundsOrganosulfur compoundsIsothiocyanatesAliphatic acyclic compoundsHydrocarbon derivativesOrganonitrogen compoundsOrganopnictogen compoundsPropargyl-type 1,3-dipolar organic compoundsAliphatic acyclic compoundHydrocarbon derivativeIsothiocyanateOrganic 1,3-dipolar compoundOrganic nitrogen compoundOrganonitrogen compoundOrganopnictogen compoundPropargyl-type 1,3-dipolar organic compoundlogp2.98logs-3.22solubility7.70e-02 g/llogp2.53pka_strongest_basic-2.9iupac5-isothiocyanatopent-1-eneaverage_mass127.207mono_mass127.045569983smilesC=CCCCN=C=SformulaC6H9NSinchiInChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2inchikeyDBISBKDNOKIADM-UHFFFAOYSA-Npolar_surface_area12.36refractivity39.85polarizability14.53rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr6548Specdb::MsIr6549Specdb::CMs12221Specdb::CMs26903Specdb::CMs101607Specdb::CMs150937Specdb::MsMs292924Specdb::MsMs292925Specdb::MsMs292926Specdb::MsMs333256Specdb::MsMs333257Specdb::MsMs333258Specdb::MsMs2444575Specdb::MsMs2444576Specdb::MsMs2444577Specdb::MsMs2520989Specdb::MsMs2520990Specdb::MsMs2520991HMDB34300#<Reference:0x0000555675a1d710>BrassicasUnknowngeneric3705CabbageType 1specificBrassica oleracea var. capitata3716HorseradishType 1specificArmoracia rusticana3704Rocket salad (ssp.)Type 1specificEruca vesicaria ssp. sativa29727WasabiType 1specificWasabia japonica75806White cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.horseradishmustardanti mutagenic451