<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 23:01:19 UTC</creation_date>
  <update_date>2026-08-22 13:31:00 UTC</update_date>
  <accession/>
  <common_name>Thiopropanal-s-oxide</common_name>
  <class>SmallMolecule</class>
  <description>Thiopropanal-s-oxide is an organosulfur compound with the chemical formula C3H6OS and an average molecular weight of 90.14 g/mol. Thiopropanal-s-oxide belongs to the thioaldehydes, a subclass of thiocarbonyl compounds within the organic compounds.

This compound is found in or released from 13 recorded sources across several sectors. Within Electrical &amp; Electronic Equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the Textiles, leather &amp; furnishings sector, it is found in synthetic textiles as well as carpets and rugs. It is also linked to food packaging in the Food, food processing &amp; cookware sector, and medical devices in the Healthcare, pharmaceuticals &amp; veterinary products sector. Additionally, it is identified in lubricants used in both Energy, oil &amp; gas and Industrial manufacturing &amp; chemical processing, as well as one other sector. Recorded exposure routes for this substance include inhalation, oral, and touch.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms>
    <synonym>Thial-1-Propene-1-thiol S-oxide</synonym>
  </synonyms>
  <chemical_formula>C3H6OS</chemical_formula>
  <average_molecular_weight>90.144</average_molecular_weight>
  <monisotopic_moleculate_weight>90.013935504</monisotopic_moleculate_weight>
  <iupac_name>1-sulfinylidenepropane</iupac_name>
  <traditional_iupac>propanethial, S-oxide</traditional_iupac>
  <cas_registry_number>32157-29-2</cas_registry_number>
  <smiles>CCC=S=O</smiles>
  <inchi>InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3</inchi>
  <inchikey>BAZSXBOAXJLRNH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organosulfur compounds</super_class>
    <class>Thiocarbonyl compounds</class>
    <sub_class>Thioaldehydes</sub_class>
    <direct_parent>Thioaldehyde s-oxides</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Sulfines</alternative_parent>
      <alternative_parent>Sulfinyl compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Sulfine</substituent>
      <substituent>Sulfinyl compound</substituent>
      <substituent>Thioaldehyde-s-oxide</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>an organosulfur compound</descriptor>
      <descriptor>sulfoxide</descriptor>
      <descriptor>thiocarbonyl compound</descriptor>
    </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>0.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.42e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-sulfinylidenepropane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>90.144</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>90.013935504</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC=S=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H6OS</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BAZSXBOAXJLRNH-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>22.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226222a00&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>441491</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>390214</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
