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CHEBI:30731 - cimetidine S-oxide

ChEBI IDCHEBI:30731
ChEBI Namecimetidine S-oxide
Stars
ASCII Namecimetidine S-oxide
Last Modified23 April 2007
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC10H16N6OS
Net Charge0
Average Mass268.346
Monoisotopic Mass268.11063
SMILESCN/C(=N/C#N)NCCS(=O)Cc1ncnc1C
InChIInChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyHOJLJLYVNQFCRE-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
cimetidine S-oxide (CHEBI:30731) has functional parent cimetidine (CHEBI:3699)
cimetidine S-oxide (CHEBI:30731) is a sulfoxide (CHEBI:22063)
IUPAC Name 
2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfinyl}ethyl)guanidine
Synonym  Source
Cimetidine sulfoxideChemIDplus
Registry NumbersSources
CAS:54237-72-8ChemIDplus