1.02010-04-08 22:08:33 UTC2019-11-26 03:03:27 UTCFDB009395Ethyl isothiocyanateEthyl isothiocyanate, also known as eitc or isothiocyanic acid, ethyl ester, is a member of the class of compounds known as isothiocyanates. Isothiocyanates are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Ethyl isothiocyanate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl isothiocyanate is a garlic, mustard, and pungent tasting compound found in horseradish, which makes ethyl isothiocyanate a potential biomarker for the consumption of this food product. 1-IsothiocyanatoethaneEthane, isothiocyanato-Ethyl mustard oilIsothiocyanatoethaneIsothiocyanic acid, ethyl esterC3H5NS87.14387.014269855isothiocyanatoethaneisothiocyanatoethane542-85-8CCN=C=SInChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3HBNYJWAFDZLWRS-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 compoundisothiocyanateliquidlogp1.78logs-1.79solubility1.42e+00 g/lmelting_point-5.9 oClogp1.43pka_strongest_basic-3.1iupacisothiocyanatoethaneaverage_mass87.143mono_mass87.014269855smilesCCN=C=SformulaC3H5NSinchiInChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3inchikeyHBNYJWAFDZLWRS-UHFFFAOYSA-Npolar_surface_area12.36refractivity26.08polarizability9.28rotatable_bond_count1acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsMs82383Specdb::MsMs82384Specdb::MsMs82385Specdb::MsMs143727Specdb::MsMs143728Specdb::MsMs143729Specdb::MsMs3604930Specdb::MsMs3604931Specdb::MsMs3604932Specdb::MsMs3604933Specdb::MsMs3604934Specdb::MsMs3604935HorseradishType 1specificArmoracia rusticana3704garlicmustardpungentanti asthmatic134A drug used to treat asthma.