KPC

(2-[2-KETOPROPYLTHIO]ETHANESULFONATE

Created:2002-09-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count20
Aromatic Bond Count0
2D diagram of KPC

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Chemical Component Summary

Name(2-[2-KETOPROPYLTHIO]ETHANESULFONATE
Systematic Name (OpenEye OEToolkits)2-(2-oxopropylsulfanyl)ethanesulfonic acid
FormulaC5 H10 O4 S2
Molecular Weight198.26
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(O)CCSCC(=O)C
SMILESCACTVS3.341CC(=O)CSCC[S](O)(=O)=O
SMILESOpenEye OEToolkits1.5.0CC(=O)CSCCS(=O)(=O)O
Canonical SMILESCACTVS3.341 CC(=O)CSCC[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)CSCCS(=O)(=O)O
InChIInChI1.03 InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyInChI1.03 CRNXHFXAXBWIRH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03163 
Name2-oxopropyl-CoM
Groups experimental
Synonyms
  • 2-ketopropyl-CoM
  • 2-oxopropyl-CoM
  • 2-[(2-Oxopropyl)sulfanyl]ethanesulfonic acid
  • 2-(2-Oxopropylthio)ethanesulfonate

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
2-oxopropyl-CoM reductase, carboxylatingMKVWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 443231
ChEBI CHEBI:15881