<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:02 UTC</creation_date>
  <update_date>2020-02-24 19:10:53 UTC</update_date>
  <accession>FDB008326</accession>
  <name>Diethyl sulfide</name>
  <description>Food additive listed in the EAFUS Food Additive Database (Jan 2001). Found in various foods and brandies. Food flavour ingredient

Diethyl sulfide is a clear flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide.</description>
  <synonyms>
    <synonym>(C2-C7) Alkyldisulfides</synonym>
    <synonym>(C2H5)2S</synonym>
    <synonym>1-(Ethylsulfanyl)ethane</synonym>
    <synonym>1-(Ethylsulphanyl)ethane</synonym>
    <synonym>1,1-Thiobisethane</synonym>
    <synonym>1,1'-Thiobis-ethane</synonym>
    <synonym>1,1'-Thiobisethane</synonym>
    <synonym>1,1'-Thiobisethane, 9CI</synonym>
    <synonym>1,1'-thiodiethane</synonym>
    <synonym>3-Thiapentane</synonym>
    <synonym>Diethyl sulfide [UN2375] [Flammable liquid]</synonym>
    <synonym>Diethyl sulphide</synonym>
    <synonym>Diethyl thioether</synonym>
    <synonym>Diethylsulfid</synonym>
    <synonym>Diethylthioether</synonym>
    <synonym>Disulfides, C2-7-alkyl</synonym>
    <synonym>Ethane, 1,1'-thiobis-</synonym>
    <synonym>Ethyl monosulfide</synonym>
    <synonym>Ethyl monosulphide</synonym>
    <synonym>Ethyl sulfide</synonym>
    <synonym>Ethyl sulfide, 8CI</synonym>
    <synonym>Ethyl sulphide</synonym>
    <synonym>Ethyl thioether</synonym>
    <synonym>Ethylsulfanyl-ethane</synonym>
    <synonym>Ethylthioethane</synonym>
    <synonym>FEMA 3825</synonym>
    <synonym>Sulfodor</synonym>
    <synonym>Thioethyl ether</synonym>
  </synonyms>
  <chemical_formula>C4H10S</chemical_formula>
  <average_molecular_weight>90.187</average_molecular_weight>
  <monisotopic_moleculate_weight>90.05032101</monisotopic_moleculate_weight>
  <iupac_name>(ethylsulfanyl)ethane</iupac_name>
  <traditional_iupac>ethyl sulfide</traditional_iupac>
  <cas_registry_number>352-93-2</cas_registry_number>
  <smiles>CCSCC</smiles>
  <inchi>InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3</inchi>
  <inchikey>LJSQFQKUNVCTIA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.</description>
    <direct_parent>Dialkylthioethers</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organosulfur compounds</super_class>
    <class>Thioethers</class>
    <sub_class>Dialkylthioethers</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Dialkylthioether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Sulfenyl compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>ethyl sulfide</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.46</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.68</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.87e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Fp -102.05°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.73</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(ethylsulfanyl)ethane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>90.187</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>90.05032101</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCSCC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C4H10S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>LJSQFQKUNVCTIA-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>28.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>11.27</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</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>
  </spectra>
  <hmdb_id>HMDB31666</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:0x0000558b63594bd0&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Alcoholic beverages</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <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>Ginger</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Zingiber officinale</name_scientific>
      <ncbi_taxonomy_id>94328</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>ethereal</name>
    </flavor>
    <flavor>
      <name>sulfurous</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
