<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-20 16:12:02 UTC</creation_date>
  <update_date>2026-08-19 18:49:36 UTC</update_date>
  <accession/>
  <common_name>Yellow OB</common_name>
  <class>SmallMolecule</class>
  <description>Yellow OB is an organic compound with the chemical formula C9H8N2OS and an average molecular weight of 192.24 g/mol. Yellow OB belongs to the thiazoles, a subclass of azoles within the organic compounds. In terms of broader chemical classification, it is categorized under the superclass of organoheterocyclic compounds.

This substance has been identified in or released from six recorded sources across various industrial and consumer sectors. Within the category of electrical and electronic equipment, it is associated with gas filled discharge tubes with solid cathode and conductors or conductive bodies characterized by the conductive materials. In the realm of food, food processing and cookware, it is found in the preparation of vinegar and food preservation. Additionally, it is present in household cleaning and consumer products, specifically within perfumes used in soaps and detergents as well as bleaching agents.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H8N2OS</chemical_formula>
  <average_molecular_weight>192.24</average_molecular_weight>
  <monisotopic_moleculate_weight>192.03573406</monisotopic_moleculate_weight>
  <iupac_name>5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-ol</iupac_name>
  <traditional_iupac>5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-ol</traditional_iupac>
  <cas_registry_number>131-79-3</cas_registry_number>
  <smiles>CC1=C(O)N=C(S1)C1=CN=CC=C1</smiles>
  <inchi>InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-3-2-4-10-5-7/h2-5,12H,1H3</inchi>
  <inchikey>XJTFUXZJRDKVKA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Azoles</class>
    <sub_class>Thiazoles</sub_class>
    <direct_parent>2,4,5-trisubstituted thiazoles</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Pyridines and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>2,4,5-trisubstituted 1,3-thiazole</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Pyridine</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <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>4.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.86</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.55</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.38e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>8.37</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>3.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>192.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>192.03573406</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(O)N=C(S1)C1=CN=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H8N2OS</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-3-2-4-10-5-7/h2-5,12H,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XJTFUXZJRDKVKA-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>46.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>61.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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/>
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  <metabolism/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8578</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>8260</chemspider_id>
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</compound>
