<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:57 UTC</creation_date>
  <update_date>2025-11-19 00:37:58 UTC</update_date>
  <accession>FDB013883</accession>
  <name>Thiocyanic acid</name>
  <description>Present in Cruciferae e.g. Brassica subspecies [DFC]
Thiocyanic acid is a chemical compound with the formula HSCN that exists as a mixture with the isomeric compound isothiocyanic acid (HNCS). It is the sulfur analog of cyanic acid (HOCN). [Wikipedia]. Thiocyanic acid is found in brassicas.</description>
  <synonyms>
    <synonym>[S-C#N](-)</synonym>
    <synonym>Ammonium sulfocyanate</synonym>
    <synonym>HSCN</synonym>
    <synonym>Hydrogen thiocyanate</synonym>
    <synonym>N#C-S(-)</synonym>
    <synonym>Nitridosulfanidocarbon</synonym>
    <synonym>Rhodanid</synonym>
    <synonym>Rhodanide</synonym>
    <synonym>SCN</synonym>
    <synonym>SCN(-)</synonym>
    <synonym>Silver thiocyanate agscn</synonym>
    <synonym>Sulfocyanic acid</synonym>
    <synonym>Thallium thiocyanate</synonym>
    <synonym>Thiocyanate</synonym>
    <synonym>THIOCYANATE ion</synonym>
    <synonym>Thiocyanate ion (1-)</synonym>
    <synonym>THIOCYANic acid ion</synonym>
    <synonym>Thiocyanic acid ion (1-)</synonym>
    <synonym>Thiocyanid</synonym>
    <synonym>Thiozyanat</synonym>
    <synonym>Weedazol tl</synonym>
  </synonyms>
  <chemical_formula>CHNS</chemical_formula>
  <average_molecular_weight>59.09</average_molecular_weight>
  <monisotopic_moleculate_weight>58.982969727</monisotopic_moleculate_weight>
  <iupac_name>sulfanylformonitrile</iupac_name>
  <traditional_iupac>thiocyanate ion</traditional_iupac>
  <cas_registry_number>302-04-5</cas_registry_number>
  <smiles>SC#N</smiles>
  <inchi>InChI=1S/CHNS/c2-1-3/h3H</inchi>
  <inchikey>ZMZDMBWJUHKJPS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).</description>
    <direct_parent>Thiocyanates</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organosulfur compounds</super_class>
    <class>Thiocyanates</class>
    <sub_class/>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Thiocyanate</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>hydracid</external_descriptor>
      <external_descriptor>one-carbon compound</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.32</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.94</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.75e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp -110°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.51</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>0.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>sulfanylformonitrile</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>59.09</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>58.982969727</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>SC#N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>CHNS</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/CHNS/c2-1-3/h3H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ZMZDMBWJUHKJPS-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>23.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>15.35</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.04</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29198</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29199</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29200</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>35756</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>35757</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>35758</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB01453</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>29200</chebi_id>
  <biocyc_id/>
  <het_id>SCN</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32082928&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Brassicas</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id>3705</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
    <enzyme>
      <name>3-mercaptopyruvate sulfurtransferase</name>
      <uniprot_id>P25325</uniprot_id>
      <uniprot_name/>
      <gene_name>MPST</gene_name>
    </enzyme>
    <enzyme>
      <name>Thiosulfate sulfurtransferase/rhodanese-like domain-containing protein 1</name>
      <uniprot_id>Q8NFU3</uniprot_id>
      <uniprot_name/>
      <gene_name>TSTD1</gene_name>
    </enzyme>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
