[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite

C13H7Cl2F3INO2S2 — CID 177239667

IUPAC[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite
SMILESO=c1[nH]c(C(F)(F)F)cc(Sc2c(Cl)cccc2Cl)c1COSI
InChIInChI=1S/C13H7Cl2F3INO2S2/c14-7-2-1-3-8(15)11(7)23-9-4-10(13(16,17)18)20-12(21)6(9)5-22-24-19/h1-4H,5H2,(H,20,21)
InChIKeyLPMJZOUELFQGKI-UHFFFAOYSA-N
MW528.14 g/mol
LogP6.37
Rot. Bonds5

About [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite

[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite (PubChem CID 177239667) has the molecular formula C13H7Cl2F3INO2S2 and a molecular weight of 528.14 g/mol. Its IUPAC name is [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite.

Molecular Properties

Compound Name[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite
PubChem CID177239667
Molecular FormulaC13H7Cl2F3INO2S2
Molecular Weight528.14 g/mol
Exact Mass526.83
IUPAC Name[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite
SMILESO=c1[nH]c(C(F)(F)F)cc(Sc2c(Cl)cccc2Cl)c1COSI
InChIInChI=1S/C13H7Cl2F3INO2S2/c14-7-2-1-3-8(15)11(7)23-9-4-10(13(16,17)18)20-12(21)6(9)5-22-24-19/h1-4H,5H2,(H,20,21)
InChIKeyLPMJZOUELFQGKI-UHFFFAOYSA-N
XLogP6.37
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite?
The IUPAC name of [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite (CID 177239667) is [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite.
What is the SMILES notation for [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite?
The canonical SMILES for [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite is O=c1[nH]c(C(F)(F)F)cc(Sc2c(Cl)cccc2Cl)c1COSI.
What is the InChIKey of [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite?
The InChIKey is LPMJZOUELFQGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3INO2S2/c14-7-2-1-3-8(15)11(7)23-9-4-10(13(16,17)18)20-12(21)6(9)5-22-24-19/h1-4H,5H2,(H,20,21).
What are the key properties of [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite?
[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite has a molecular weight of 528.14 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite is sourced from PubChem (CID 177239667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).