6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one

C14H13FINO2S — CID 149174112

IUPAC6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one
SMILESCSCOc1cccc(F)c1-c1ccc(I)c(=O)n1C
InChIInChI=1S/C14H13FINO2S/c1-17-11(7-6-10(16)14(17)18)13-9(15)4-3-5-12(13)19-8-20-2/h3-7H,8H2,1-2H3
InChIKeyJLKDEIHQWMUZPR-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.50
Rot. Bonds4

About 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one

6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one (PubChem CID 149174112) has the molecular formula C14H13FINO2S and a molecular weight of 405.23 g/mol. Its IUPAC name is 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one
PubChem CID149174112
Molecular FormulaC14H13FINO2S
Molecular Weight405.23 g/mol
Exact Mass404.97
IUPAC Name6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one
SMILESCSCOc1cccc(F)c1-c1ccc(I)c(=O)n1C
InChIInChI=1S/C14H13FINO2S/c1-17-11(7-6-10(16)14(17)18)13-9(15)4-3-5-12(13)19-8-20-2/h3-7H,8H2,1-2H3
InChIKeyJLKDEIHQWMUZPR-UHFFFAOYSA-N
XLogP3.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 149006664
1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160713949
6-(4-hydroxyphenyl)-3-iodo-1-methylpyridin-2-one
CID 158566040
1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
CID 103907571
4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate
CID 170202637
2-(2,3-difluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 63037476
4-(2-butoxy-6-fluorophenyl)imidazol-2-one
CID 174894987
1-(2-fluoro-6-methoxyphenyl)-2-methylsulfanylethanone
CID 65434990
2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile
CID 159149420
6-(4-ethoxy-2-fluorophenyl)-1-ethyl-3-iodopyridin-2-one
CID 159941555
methyl 4-[2-fluoro-6-(methoxymethoxy)phenyl]benzoate
CID 90379297
1-fluoro-2-iodo-3-methylsulfanylbenzene
CID 91881041

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one?
The IUPAC name of 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one (CID 149174112) is 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one.
What is the SMILES notation for 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one?
The canonical SMILES for 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one is CSCOc1cccc(F)c1-c1ccc(I)c(=O)n1C.
What is the InChIKey of 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one?
The InChIKey is JLKDEIHQWMUZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINO2S/c1-17-11(7-6-10(16)14(17)18)13-9(15)4-3-5-12(13)19-8-20-2/h3-7H,8H2,1-2H3.
What are the key properties of 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one?
6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one has a molecular weight of 405.23 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one is sourced from PubChem (CID 149174112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).