3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one

C15H13Br2F2NO2S — CID 158796658

IUPAC3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
SMILESCSCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(Br)c1
InChIInChI=1S/C15H13Br2F2NO2S/c1-23-8-22-9-2-3-10(12(17)6-9)13-5-4-11(16)15(21)20(13)7-14(18)19/h2-6,14H,7-8H2,1H3
InChIKeySPAYLGSQFNOJPQ-UHFFFAOYSA-N
MW469.15 g/mol
LogP5.00
Rot. Bonds6

About 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one

3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one (PubChem CID 158796658) has the molecular formula C15H13Br2F2NO2S and a molecular weight of 469.15 g/mol. Its IUPAC name is 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
PubChem CID158796658
Molecular FormulaC15H13Br2F2NO2S
Molecular Weight469.15 g/mol
Exact Mass466.90
IUPAC Name3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
SMILESCSCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(Br)c1
InChIInChI=1S/C15H13Br2F2NO2S/c1-23-8-22-9-2-3-10(12(17)6-9)13-5-4-11(16)15(21)20(13)7-14(18)19/h2-6,14H,7-8H2,1H3
InChIKeySPAYLGSQFNOJPQ-UHFFFAOYSA-N
XLogP5.00
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.15
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
CID 160955775
3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 148869739
6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3-methylpyridin-2-one
CID 148519544
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one
CID 158395133
6-(2-bromo-4-methoxyphenyl)-1-(2,2-difluoroethyl)-3-iodopyridin-2-one
CID 159368712
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
3-chloro-1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160891004
2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160800626
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
3-bromo-1-ethyl-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160746316
6-(2-bromo-6-fluorophenyl)-1-(2,2-difluoroethyl)-3-methylpyridin-2-one
CID 158676939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one?
The IUPAC name of 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one (CID 158796658) is 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one?
The canonical SMILES for 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one is CSCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one?
The InChIKey is SPAYLGSQFNOJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO2S/c1-23-8-22-9-2-3-10(12(17)6-9)13-5-4-11(16)15(21)20(13)7-14(18)19/h2-6,14H,7-8H2,1H3.
What are the key properties of 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one?
3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one has a molecular weight of 469.15 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one is sourced from PubChem (CID 158796658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).