<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_2-thioethanol">
 <formula concise=" C 2 H 6 O 1 S 1 "/>
 <identifier version="InChI/1">
  <basic>1/C2H6OS/c3-1-2-4/h3-4H,1-2H2</basic>
 </identifier>
 <name convention="IUPAC">2-Thioethanol</name>
 <atomArray>
  <atom id="a1" elementType="C" x3="0.656668" y3="0.158801" z3="-0.324858"/>
  <atom id="a2" elementType="S" x3="1.873043" y3="-1.084715" z3="0.186802"/>
  <atom id="a3" elementType="C" x3="-0.751983" y3="-0.095941" z3="0.212887"/>
  <atom id="a4" elementType="O" x3="-1.661088" y3="0.894902" z3="-0.180262"/>
  <atom id="a5" elementType="H" x3="0.661262" y3="0.127753" z3="-1.432358"/>
  <atom id="a6" elementType="H" x3="0.990148" y3="1.176967" z3="-0.051525"/>
  <atom id="a7" elementType="H" x3="1.868390" y3="-0.891572" z3="1.480195"/>
  <atom id="a8" elementType="H" x3="-0.783054" y3="-0.034281" z3="1.315399"/>
  <atom id="a9" elementType="H" x3="-1.110864" y3="-1.101812" z3="-0.081465"/>
  <atom id="a10" elementType="H" x3="-1.742522" y3="0.849898" z3="-1.124814"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a2" order="1"/>
  <bond atomRefs2="a1 a3" order="1"/>
  <bond atomRefs2="a3 a4" order="1"/>
  <bond atomRefs2="a1 a5" order="1"/>
  <bond atomRefs2="a1 a6" order="1"/>
  <bond atomRefs2="a2 a7" order="1"/>
  <bond atomRefs2="a3 a8" order="1"/>
  <bond atomRefs2="a3 a9" order="1"/>
  <bond atomRefs2="a4 a10" order="1"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">78.1334</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">78.0139358</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-100</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">157</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
