<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:21 UTC</creation_date>
  <update_date>2025-11-18 23:39:32 UTC</update_date>
  <accession>FDB012784</accession>
  <name>2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide</name>
  <description>Isolated from garlic. 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide is found in onion-family vegetables.</description>
  <synonyms>
    <synonym>2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, 9CI</synonym>
    <synonym>Allyl 3-(allylsulfonyl)-1-propenyl disulfide</synonym>
  </synonyms>
  <chemical_formula>C9H14O2S3</chemical_formula>
  <average_molecular_weight>250.401</average_molecular_weight>
  <monisotopic_moleculate_weight>250.015591762</monisotopic_moleculate_weight>
  <iupac_name>3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene</iupac_name>
  <traditional_iupac>3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene</traditional_iupac>
  <cas_registry_number>118590-71-9</cas_registry_number>
  <smiles>C=CCSS\C=C/CS(=O)(=O)CC=C</smiles>
  <inchi>InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-</inchi>
  <inchikey>OBJCYMGLWKMJIK-ALCCZGGFSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.</description>
    <direct_parent>Sulfones</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organosulfur compounds</super_class>
    <class>Sulfonyls</class>
    <sub_class>Sulfones</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Allyl sulfur compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic disulfides</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Allyl sulfur compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic disulfide</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Sulfenyl compound</substituent>
      <substituent>Sulfone</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.32</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.14e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.77</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>14.48</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>250.401</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>250.015591762</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C=CCSS\C=C/CS(=O)(=O)CC=C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H14O2S3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>OBJCYMGLWKMJIK-ALCCZGGFSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>34.14</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>68.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</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::CMs</type>
      <spectrum_id>9932</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>174206</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>83118</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>83119</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>83120</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>144645</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>144646</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>144647</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2315693</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2315694</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2315695</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2622536</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2622537</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2622538</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB34395</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:0x000055ce331194f8&gt;</reference>
  </general_references>
  <foods>
    <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>Garden onion (var.)</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium cepa var. cepa</name_scientific>
      <ncbi_taxonomy_id>4679</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Green onion</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Onion-family vegetables</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Red onion</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Welsh onion</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium fistulosum</name_scientific>
      <ncbi_taxonomy_id>35875</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
