TM4

3-hydroxy-2-methyl-4H-pyran-4-thione

Created:2013-09-17
Last modified:  2014-07-02

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Chemical Details

Formal Charge0
Atom Count15
Chiral Atom Count0
Bond Count15
Aromatic Bond Count0
2D diagram of TM4

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Chemical Component Summary

Name3-hydroxy-2-methyl-4H-pyran-4-thione
Systematic Name (OpenEye OEToolkits)2-methyl-3-oxidanyl-pyran-4-thione
FormulaC6 H6 O2 S
Molecular Weight142.176
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S=C1C(O)=C(OC=C1)C
SMILESCACTVS3.385CC1=C(O)C(=S)C=CO1
SMILESOpenEye OEToolkits1.7.6CC1=C(C(=S)C=CO1)O
Canonical SMILESCACTVS3.385 CC1=C(O)C(=S)C=CO1
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=C(C(=S)C=CO1)O
InChIInChI1.03 InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
InChIKeyInChI1.03 GKLSXUGPECNEMX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 4196858
ChEMBL CHEMBL1650615
CCDC/CSD OLUCUT01, OLUCUT
COD 4312499