<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:47:07 UTC</creation_date>
  <update_date>2026-08-18 03:10:23 UTC</update_date>
  <accession/>
  <common_name>Thiocyanic acid, 3-(triethoxysilyl)propyl ester</common_name>
  <class>SmallMolecule</class>
  <description>Thiocyanic acid, 3-(triethoxysilyl)propyl ester is an organic compound with the chemical formula C10H21NO3SSi and an average molecular weight of 263.43 g/mol. Thiocyanic acid, 3-(triethoxysilyl)propyl ester belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This substance has been identified in one recorded source, specifically drinking water and water supply. Based on this source, the recorded route of exposure is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>triethoxy(3-thiocyanatopropyl)silane</synonym>
  </synonyms>
  <chemical_formula>C10H21NO3SSi</chemical_formula>
  <average_molecular_weight>263.43</average_molecular_weight>
  <monisotopic_moleculate_weight>263.101141249</monisotopic_moleculate_weight>
  <iupac_name>[3-(cyanosulfanyl)propyl]triethoxysilane</iupac_name>
  <traditional_iupac>[3-(cyanosulfanyl)propyl]triethoxysilane</traditional_iupac>
  <cas_registry_number>34708-08-2</cas_registry_number>
  <smiles>CCO[Si](CCCSC#N)(OCC)OCC</smiles>
  <inchi>InChI=1S/C10H21NO3SSi/c1-4-12-16(13-5-2,14-6-3)9-7-8-15-10-11/h4-9H2,1-3H3</inchi>
  <inchikey>HKMVWLQFAYGKSI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organometallic compounds</super_class>
    <class>Organometalloid compounds</class>
    <sub_class>Organosilicon compounds</sub_class>
    <direct_parent>Trialkoxysilanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic metalloid salts</alternative_parent>
      <alternative_parent>Organoheterosilanes</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Silyl ethers</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
      <alternative_parent>Thiocyanates</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic metalloid salt</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organoheterosilane</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Silyl ether</substituent>
      <substituent>Sulfenyl compound</substituent>
      <substituent>Thiocyanate</substituent>
      <substituent>Trialkoxysilane</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/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.65</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.22e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>[3-(cyanosulfanyl)propyl]triethoxysilane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>263.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>263.101141249</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCO[Si](CCCSC#N)(OCC)OCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H21NO3SSi</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H21NO3SSi/c1-4-12-16(13-5-2,14-6-3)9-7-8-15-10-11/h4-9H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HKMVWLQFAYGKSI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>51.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>63.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>28.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>10</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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:0x00007f722446a008&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>118718</pubchem_compound_id>
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  <biocyc_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
