<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:58 UTC</creation_date>
  <update_date>2015-07-20 22:46:38 UTC</update_date>
  <accession>FDB012067</accession>
  <name>2,3-Dihydrothiophene</name>
  <description>Maillard product

Dihydrothiophene is a heterocyclic compound.</description>
  <synonyms>
    <synonym>2,3-dihydro-Thiophene</synonym>
    <synonym>Dihydro-2-(3H)-thiophene</synonym>
    <synonym>Thiophene, 2,3-dihydro-</synonym>
  </synonyms>
  <chemical_formula>C4H6S</chemical_formula>
  <average_molecular_weight>86.155</average_molecular_weight>
  <monisotopic_moleculate_weight>86.019020882</monisotopic_moleculate_weight>
  <iupac_name>2,3-dihydrothiophene</iupac_name>
  <traditional_iupac>2,3-dihydrothiophene</traditional_iupac>
  <cas_registry_number>1120-59-8</cas_registry_number>
  <smiles>C1CC=CS1</smiles>
  <inchi>InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2</inchi>
  <inchikey>OXBLVCZKDOZZOJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.</description>
    <direct_parent>Dihydrothiophenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Dihydrothiophenes</class>
    <sub_class/>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Thioenol ethers</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>2,3-dihydrothiophene</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Thioenolether</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.68</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.27</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.58e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2,3-dihydrothiophene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>86.155</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>86.019020882</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C1CC=CS1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C4H6S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>OXBLVCZKDOZZOJ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
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    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>26.82</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>9.26</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
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    <kind>acceptor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
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    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
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    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
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