<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:45 UTC</creation_date>
  <update_date>2015-07-20 22:41:59 UTC</update_date>
  <accession>FDB011634</accession>
  <name>2,3-Dihydro-2-methylthiophene</name>
  <description>Maillard product</description>
  <synonyms>
  </synonyms>
  <chemical_formula>C5H8S</chemical_formula>
  <average_molecular_weight>100.182</average_molecular_weight>
  <monisotopic_moleculate_weight>100.034670946</monisotopic_moleculate_weight>
  <iupac_name>2-methyl-2,3-dihydrothiophene</iupac_name>
  <traditional_iupac>2-methyl-2,3-dihydrothiophene</traditional_iupac>
  <cas_registry_number>129763-90-2</cas_registry_number>
  <smiles>CC1CC=CS1</smiles>
  <inchi>InChI=1S/C5H8S/c1-5-3-2-4-6-5/h2,4-5H,3H2,1H3</inchi>
  <inchikey>MFAXBTKOLOJEHX-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>2.43</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.75</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.80e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-methyl-2,3-dihydrothiophene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>100.182</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>100.034670946</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC1CC=CS1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C5H8S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C5H8S/c1-5-3-2-4-6-5/h2,4-5H,3H2,1H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>MFAXBTKOLOJEHX-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>31.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>11.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</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>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>10903</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>170686</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6156</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6157</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>65424</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>122823</spectrum_id>
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      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3051674</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
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      <spectrum_id>120715</spectrum_id>
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      <spectrum_id>120716</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>120717</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB33564</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:0x000055ce33126158&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
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  <enzymes>
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  <health_effects>
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</compound>
