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CHEBI:83998 - (S)-simeconazole

ChEBI IDCHEBI:83998
ChEBI Name(S)-simeconazole
Stars
ASCII Name(S)-simeconazole
DefinitionA 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol that is the (S)-enantiomer of simeconazole.
Last Modified4 December 2014
SubmitterSteve
DownloadsMolfile
FormulaC14H20FN3OSi
Net Charge0
Average Mass293.418
Monoisotopic Mass293.13597
SMILESC[Si](C)(C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyYABFPHSQTSFWQB-AWEZNQCLSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-simeconazole (CHEBI:83998) is a 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol (CHEBI:83996)
(S)-simeconazole (CHEBI:83998) is enantiomer of (R)-simeconazole (CHEBI:83997)
Incoming Relation(s)
simeconazole (CHEBI:81819) has part (S)-simeconazole (CHEBI:83998)
(R)-simeconazole (CHEBI:83997) is enantiomer of (S)-simeconazole (CHEBI:83998)
IUPAC Name 
(2S)-2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol
Registry NumbersSources
Reaxys:9922182Reaxys