S6W

fipronil

Created: 2020-11-10
Last modified:  2021-01-13

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count1
Bond Count31
Aromatic Bond Count11
2D diagram of S6W
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Chemical Component Summary

Namefipronil
Synonyms5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile; 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile; 5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole; 5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[(~{R})-trifluoromethylsulfinyl]pyrazole-3-carbonitrile; 3352; CHEMBL101326
Systematic Name (OpenEye OEToolkits)5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
FormulaC12 H4 Cl2 F6 N4 O S
Molecular Weight437.148
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
Canonical SMILESCACTVS3.385 Nc1n(nc(C#N)c1[S@@](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChIInChI1.03 InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1
InChIKeyInChI1.03 ZOCSXAVNDGMNBV-AREMUKBSSA-N

Related Resource References

Resource NameReference
PubChem 15278226
ChEBI CHEBI:83395