[6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane

C9H10ClF3INOS — CID 177205247

IUPAC[6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane
SMILESCC.Cc1cc(SI)c(OC(F)(F)F)nc1Cl
InChIInChI=1S/C7H4ClF3INOS.C2H6/c1-3-2-4(15-12)6(13-5(3)8)14-7(9,10)11;1-2/h2H,1H3;1-2H3
InChIKeyHPDMNWAWBUTTEE-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.41
Rot. Bonds2

About [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane

[6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane (PubChem CID 177205247) has the molecular formula C9H10ClF3INOS and a molecular weight of 399.60 g/mol. Its IUPAC name is [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane.

Molecular Properties

Compound Name[6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane
PubChem CID177205247
Molecular FormulaC9H10ClF3INOS
Molecular Weight399.60 g/mol
Exact Mass398.92
IUPAC Name[6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane
SMILESCC.Cc1cc(SI)c(OC(F)(F)F)nc1Cl
InChIInChI=1S/C7H4ClF3INOS.C2H6/c1-3-2-4(15-12)6(13-5(3)8)14-7(9,10)11;1-2/h2H,1H3;1-2H3
InChIKeyHPDMNWAWBUTTEE-UHFFFAOYSA-N
XLogP5.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3,5-dimethyl-6-(trifluoromethoxy)pyridine
CID 130984923
3-chloro-5-iodo-2-methyl-6-(trifluoromethoxy)pyridine
CID 130883042
4-chloro-6-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)pyridine
CID 118822584
6-(chloromethyl)-3-iodo-4-methyl-2-(trifluoromethoxy)pyridine
CID 130112786
4-(chloromethyl)-6-iodo-3-methyl-2-(trifluoromethoxy)pyridine
CID 130112811
3,6-dibromo-4-methyl-2-(trifluoromethoxy)pyridine
CID 130093635
3-iodo-5-methyl-6-(trifluoromethoxy)pyridine-2-sulfonyl chloride
CID 131369994
5-methoxy-4-methyl-6-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134679365
4-(difluoromethyl)-6-iodo-3-methyl-2-(trifluoromethoxy)pyridine
CID 118851102
2-chloro-3-(difluoromethyl)-6-methyl-4-(trifluoromethoxy)pyridine
CID 119016175
4-chloro-3-fluoro-5-methyl-2-(trifluoromethoxy)pyridine
CID 118800275
5-bromo-3-methyl-6-(trifluoromethoxy)pyridine-2-carbonitrile
CID 133096047

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane?
The IUPAC name of [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane (CID 177205247) is [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane.
What is the SMILES notation for [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane?
The canonical SMILES for [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane is CC.Cc1cc(SI)c(OC(F)(F)F)nc1Cl.
What is the InChIKey of [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane?
The InChIKey is HPDMNWAWBUTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3INOS.C2H6/c1-3-2-4(15-12)6(13-5(3)8)14-7(9,10)11;1-2/h2H,1H3;1-2H3.
What are the key properties of [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane?
[6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane has a molecular weight of 399.60 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-methyl-2-(trifluoromethoxy)-3-pyridinyl] thiohypoiodite;ethane is sourced from PubChem (CID 177205247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).