1.0 2016-05-22 04:32:22 UTC 2026-08-24 00:14:11 UTC 2,4-Dinitrophenyl thiocyanate SmallMolecule 2,4-Dinitrophenyl thiocyanate is an organic compound with the chemical formula C7H3N3O4S and an average molecular weight of 225.18 g/mol. 2,4-Dinitrophenyl thiocyanate belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. This compound has been identified in or released from three recorded sources. These include food, food processing, and cookware, specifically during the preparation of wine or sparkling wine. Additionally, it is associated with electrical and electronic equipment, such as radio transmission systems and antennas. [(2,4-dinitrophenyl)sulfanyl]formonitrile C7H3N3O4S 225.18 224.984426763 [(2,4-dinitrophenyl)sulfanyl]formonitrile DNTB 1594-56-5 O=N(=O)C1=CC(=C(SC#N)C=C1)N(=O)=O InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H XQDQRCRASHAZBA-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes Aryl thioethers Hydrocarbon derivatives Nitroaromatic compounds Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Thiocyanates Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound Aryl thioether C-nitro compound Hydrocarbon derivative Nitroaromatic compound Nitrobenzene Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organopnictogen compound Organosulfur compound Propargyl-type 1,3-dipolar organic compound Sulfenyl compound Thiocyanate Aromatic homomonocyclic compounds C-nitro compound thiocyanates Detected and Not Quantified logp 2 logp 1.82 ALOGPS logs -3.42 ALOGPS solubility 8.49e-02 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 19.79 ChemAxon iupac [(2,4-dinitrophenyl)sulfanyl]formonitrile ChemAxon average_mass 225.18 ChemAxon mono_mass 224.984426763 ChemAxon smiles O=N(=O)C1=CC(=C(SC#N)C=C1)N(=O)=O ChemAxon formula C7H3N3O4S ChemAxon inchi InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H ChemAxon inchikey XQDQRCRASHAZBA-UHFFFAOYSA-N ChemAxon polar_surface_area 115.43 ChemAxon refractivity 54.57 ChemAxon polarizability 18.3 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3f0c440> 15325 14588