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Fipronil Sulfide

CAT: 0572-TRC-F342210-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-F342210-1GSize:1 g
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CAS Number
120067-83-6
Synonyms
Fipronil-sulfide
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Nc1c(SC(F)(F)F)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N
Molecular Formula
C12 H4 Cl2 F6 N4 S
Molecular Weight
421.15
InChI
InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
Additionnal Information
IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Fipronil sulfide

Fipronil-sulfide is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is an organic sulfide, a nitrile, a dichlorobenzene, a member of pyrazoles and a member of (trifluoromethyl)benzenes.

CAS Number120067-83-6
PubChem CID9953940
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
Molecular FormulaC12H4Cl2F6N4S
Molecular Weight421.1
XLogP5.5
Topological Polar Surface Area92.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity526
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
InChIKey
FQXWEKADCSXYOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fipronil sulfide
CAS: 120067-83-6
CID: 9953940
Formula: C12H4Cl2F6N4S
MW: 421.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.1
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass419.9437917
Monoisotopic Mass419.9437917
Topological Polar Surface Area92.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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