[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite

C6H5F4IN2S — CID 166141248

IUPAC[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite
SMILESCn1nc(C(F)(F)F)c(CSI)c1F
InChIInChI=1S/C6H5F4IN2S/c1-13-5(7)3(2-14-11)4(12-13)6(8,9)10/h2H2,1H3
InChIKeyLKOBNEHTOXNRBM-UHFFFAOYSA-N
MW340.08 g/mol
LogP3.16
Rot. Bonds2

About [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite

[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite (PubChem CID 166141248) has the molecular formula C6H5F4IN2S and a molecular weight of 340.08 g/mol. Its IUPAC name is [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite.

Molecular Properties

Compound Name[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite
PubChem CID166141248
Molecular FormulaC6H5F4IN2S
Molecular Weight340.08 g/mol
Exact Mass339.92
IUPAC Name[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite
SMILESCn1nc(C(F)(F)F)c(CSI)c1F
InChIInChI=1S/C6H5F4IN2S/c1-13-5(7)3(2-14-11)4(12-13)6(8,9)10/h2H2,1H3
InChIKeyLKOBNEHTOXNRBM-UHFFFAOYSA-N
XLogP3.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-bromomethyl-5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 17862889
[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanethiol
CID 20623931
4-bromomethyl-1-ethyl-5-fluoro-3-trifluoromethyl-1H-pyrazole
CID 22934897
5-Fluoro-1,3,4-trimethylpyrazole
CID 22980788
3-Fluoro-1,4,5-trimethylpyrazole
CID 23392074
5-Fluoro-1,3-dimethyl-4-(trifluoromethyl)pyrazole
CID 57552029
5-Fluoro-1,4-dimethyl-3-(trifluoromethyl)pyrazole
CID 57883350
4-Ethyl-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole
CID 68318190
5-Iodo-1,4-dimethyl-3-(trifluoromethyl)pyrazole
CID 68346499
3-Iodo-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 70994754
1-Ethyl-5-fluoro-3,4-dimethylpyrazole
CID 89326157
3-(Difluoromethyl)-5-fluoro-1,4-dimethylpyrazole
CID 89546524

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite?
The IUPAC name of [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite (CID 166141248) is [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite.
What is the SMILES notation for [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite?
The canonical SMILES for [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite is Cn1nc(C(F)(F)F)c(CSI)c1F.
What is the InChIKey of [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite?
The InChIKey is LKOBNEHTOXNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4IN2S/c1-13-5(7)3(2-14-11)4(12-13)6(8,9)10/h2H2,1H3.
What are the key properties of [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite?
[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite has a molecular weight of 340.08 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl thiohypoiodite is sourced from PubChem (CID 166141248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).