1.0 2010-04-08 22:08:33 UTC 2025-11-18 23:16:04 UTC FDB009395 Ethyl isothiocyanate Ethyl 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-Isothiocyanatoethane Ethane, isothiocyanato- Ethyl mustard oil Isothiocyanatoethane Isothiocyanic acid, ethyl ester C3H5NS 87.143 87.014269855 isothiocyanatoethane isothiocyanatoethane 542-85-8 CCN=C=S InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3 HBNYJWAFDZLWRS-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. Isothiocyanates Organic compounds Organosulfur compounds Isothiocyanates Aliphatic acyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound isothiocyanate liquid logp 1.78 ALOGPS logs -1.79 ALOGPS solubility 1.42e+00 g/l ALOGPS melting_point -5.9 oC logp 1.43 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac isothiocyanatoethane ChemAxon average_mass 87.143 ChemAxon mono_mass 87.014269855 ChemAxon smiles CCN=C=S ChemAxon formula C3H5NS ChemAxon inchi InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3 ChemAxon inchikey HBNYJWAFDZLWRS-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 26.08 ChemAxon polarizability 9.28 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82383 Specdb::MsMs 82384 Specdb::MsMs 82385 Specdb::MsMs 143727 Specdb::MsMs 143728 Specdb::MsMs 143729 Specdb::MsMs 3604930 Specdb::MsMs 3604931 Specdb::MsMs 3604932 Specdb::MsMs 3604933 Specdb::MsMs 3604934 Specdb::MsMs 3604935 Horseradish Type 1 specific Armoracia rusticana 3704 garlic mustard pungent Anti-asthmatic 134 A drug used to treat asthma.