<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2020-02-10 19:47:37 UTC</creation_date>
  <update_date>2020-06-04 20:38:08 UTC</update_date>
  <accession>BMDB0063719</accession>
  <secondary_accessions>
    <accession>BMDB63719</accession>
  </secondary_accessions>
  <name>2-(Furan-2-ylmethyldisulfanylmethyl)furan</name>
  <description/>
  <synonyms>
    <synonym>Bis(2-furanylmethyl) disulphide</synonym>
    <synonym>2,2'-(Dithiobis(methylene))bis-furan</synonym>
    <synonym>2,2'-(Dithiobis(methylene))bisfuran</synonym>
    <synonym>2,2'-(Dithiodimethylene)di-furan</synonym>
    <synonym>2,2'-(Dithiodimethylene)difuran</synonym>
    <synonym>2,2'-[Dithiobis(methylene)]bis-furan</synonym>
    <synonym>2,2'-[Dithiobis(methylene)]bisfuran</synonym>
    <synonym>2,2'-[Dithiobis(methylene)]bisfuran, 9ci</synonym>
    <synonym>2-([(2-Furylmethyl)disulfanyl]methyl)furan</synonym>
    <synonym>2-Difurfuryl disulfide</synonym>
    <synonym>2-Furfuryl disulfide</synonym>
    <synonym>Bis(2-furfuryl) disulfide</synonym>
    <synonym>Bis(2-furfuryl)disulfide</synonym>
    <synonym>Bis(2-furylmethyl) disulphide</synonym>
    <synonym>Bis(2-furylmethyl)disulfide</synonym>
    <synonym>Bis-(furylmethyl) disulfide</synonym>
    <synonym>Bis-2-furfuryldisulphide</synonym>
    <synonym>Bis-furfuryl disulfide</synonym>
    <synonym>Di-2-furfuryl disulfide</synonym>
    <synonym>Difurfuryl disulfide</synonym>
    <synonym>Difurfuryldisulfide</synonym>
    <synonym>FEMA 3146</synonym>
    <synonym>Furfuryl disulfide</synonym>
    <synonym>2-({[(furan-2-yl)methyl]disulphanyl}methyl)furan</synonym>
  </synonyms>
  <chemical_formula>C10H10O2S2</chemical_formula>
  <average_molecular_weight>226.315</average_molecular_weight>
  <monisotopic_moleculate_weight>226.012220944</monisotopic_moleculate_weight>
  <iupac_name>2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan</iupac_name>
  <traditional_iupac>2-{[(furan-2-ylmethyl)disulfanyl]methyl}furan</traditional_iupac>
  <cas_registry_number>4437-20-1</cas_registry_number>
  <smiles>C(SSCC1=CC=CO1)C1=CC=CO1</smiles>
  <inchi>InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2</inchi>
  <inchikey>CBJPZHSWLMJQRI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Heteroaromatic compounds</class>
    <sub_class/>
    <direct_parent>Heteroaromatic compounds</direct_parent>
    <alternative_parents>
      <alternative_parent>Dialkyldisulfides</alternative_parent>
      <alternative_parent>Furans</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Dialkyldisulfide</substituent>
      <substituent>Furan</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic disulfide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Sulfenyl compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state/>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.22</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.71</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>226.315</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>226.012220944</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C(SSCC1=CC=CO1)C1=CC=CO1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H10O2S2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CBJPZHSWLMJQRI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>61.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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>
    <property>
      <kind>number_of_rings</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>12747</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>171420</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69279</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69280</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69281</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>127518</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>127519</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>127520</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2843427</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2843428</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2843429</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2865843</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2865844</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2865845</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB001276</foodb_id>
  <pubchem_compound_id>20499</pubchem_compound_id>
  <chemspider_id>19306</chemspider_id>
  <chebi_id>855724</chebi_id>
  <knapsack_id/>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <kegg_id/>
  <meta_cyc_id/>
  <bigg_id/>
  <wikipedia_id/>
  <metlin_id/>
  <pdbe_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
