<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:57:13 UTC</creation_date>
  <update_date>2026-08-19 12:52:57 UTC</update_date>
  <accession/>
  <common_name>2,2-Bis{[(3-sulfanylpropanoyl)oxy]methyl}butyl 3-sulfanylpropanoate</common_name>
  <class>SmallMolecule</class>
  <description>2,2-Bis{[(3-sulfanylpropanoyl)oxy]methyl}butyl 3-sulfanylpropanoate is an organic compound with the chemical formula C15H26O6S3 and an average molecular weight of 398.55 g/mol. 2,2-Bis{[(3-sulfanylpropanoyl)oxy]methyl}butyl 3-sulfanylpropanoate belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds.

In industrial applications, the compound serves as a hardener and a chemical reaction regulator. It is associated with four recorded sources related to electrical and electronic equipment, specifically antennas, discharge lamps, electric hearing aids, and thin magnetic films.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate</synonym>
  </synonyms>
  <chemical_formula>C15H26O6S3</chemical_formula>
  <average_molecular_weight>398.55</average_molecular_weight>
  <monisotopic_moleculate_weight>398.089152079</monisotopic_moleculate_weight>
  <iupac_name>2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate</iupac_name>
  <traditional_iupac>2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate</traditional_iupac>
  <cas_registry_number>33007-83-9</cas_registry_number>
  <smiles>CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS</smiles>
  <inchi>InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3</inchi>
  <inchikey>IMQFZQVZKBIPCQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Tricarboxylic acids and derivatives</sub_class>
    <direct_parent>Tricarboxylic acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkylthiols</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkylthiol</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.76e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>398.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>398.089152079</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H26O6S3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IMQFZQVZKBIPCQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>78.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>99.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>41.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</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>
  </predicted_properties>
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  <pubchem_compound_id>118379</pubchem_compound_id>
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  <chemspider_id>105802</chemspider_id>
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