<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:52 UTC</creation_date>
  <update_date>2025-11-19 00:55:31 UTC</update_date>
  <accession>FDB015482</accession>
  <name>Carbon disulfide</name>
  <description>Obsolete fumigant against insects in stored grain and potatoes. Carbon disulfide is found in kohlrabi and shiitake.</description>
  <synonyms>
    <synonym>Carbon bisulfide</synonym>
    <synonym>Carbon bisulphide</synonym>
    <synonym>Carbon disulfide</synonym>
    <synonym>Carbon disulphide</synonym>
    <synonym>Carbon disulphide, BSI</synonym>
    <synonym>Carbon sulfide (CS2)</synonym>
    <synonym>CS2</synonym>
    <synonym>Dithiocarbonic anhydride</synonym>
  </synonyms>
  <chemical_formula>CS2</chemical_formula>
  <average_molecular_weight>76.141</average_molecular_weight>
  <monisotopic_moleculate_weight>75.94414138</monisotopic_moleculate_weight>
  <iupac_name>methanedithione</iupac_name>
  <traditional_iupac>carbon disulfide</traditional_iupac>
  <cas_registry_number>75-15-0</cas_registry_number>
  <smiles>S=C=S</smiles>
  <inchi>InChI=1S/CS2/c2-1-3</inchi>
  <inchikey>QGJOPFRUJISHPQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals.</description>
    <direct_parent>Other non-metal sulfides</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Other non-metal organides</class>
    <sub_class>Other non-metal sulfides</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic sulfides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic sulfide</substituent>
      <substituent>Other non-metal sulfide</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Fumigants</external_descriptor>
      <external_descriptor>a small molecule</external_descriptor>
      <external_descriptor>one-carbon compound</external_descriptor>
      <external_descriptor>organosulfur compound</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.77</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.30e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp -111.6°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.95</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>methanedithione</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>76.141</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>75.94414138</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>S=C=S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>CS2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/CS2/c2-1-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>QGJOPFRUJISHPQ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>22.37</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>6.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3311</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>7281</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>651</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>20718</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>161619</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>77340</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>77341</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>77342</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>137439</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>137440</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>137441</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2746585</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2746586</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2746587</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB36574</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce318e0a08&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Cabbage</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Brassica oleracea var. capitata</name_scientific>
      <ncbi_taxonomy_id>3716</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Garden onion</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium cepa</name_scientific>
      <ncbi_taxonomy_id>4679</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Kohlrabi</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Brassica oleracea var. gongylodes</name_scientific>
      <ncbi_taxonomy_id>109379</ncbi_taxonomy_id>
      <average_value>0.019</average_value>
      <max_value>0.019</max_value>
      <min_value>0.019</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Milk (Cow)</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific></name_scientific>
      <ncbi_taxonomy_id/>
      <average_value>0.000414</average_value>
      <max_value>0.000797</max_value>
      <min_value>0.000221</min_value>
      <unit>uM</unit>
    </food>
    <food>
      <name>Shiitake</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Lentinus edodes</name_scientific>
      <ncbi_taxonomy_id>5353</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
