3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C14H13BrF2NO2SY- — CID 153451160

IUPAC3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1cc(F)c(C2=[C-]CC(Br)C(=O)N2C)c(F)c1.[Y]
InChIInChI=1S/C14H13BrF2NO2S.Y/c1-18-12(4-3-9(15)14(18)19)13-10(16)5-8(6-11(13)17)20-7-21-2;/h5-6,9H,3,7H2,1-2H3;/q-1;
InChIKeyITADZCZPHRVKSU-UHFFFAOYSA-N
MW466.14 g/mol
LogP3.43
Rot. Bonds4

About 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451160) has the molecular formula C14H13BrF2NO2SY- and a molecular weight of 466.14 g/mol. Its IUPAC name is 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451160
Molecular FormulaC14H13BrF2NO2SY-
Molecular Weight466.14 g/mol
Exact Mass464.89
IUPAC Name3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCSCOc1cc(F)c(C2=[C-]CC(Br)C(=O)N2C)c(F)c1.[Y]
InChIInChI=1S/C14H13BrF2NO2S.Y/c1-18-12(4-3-9(15)14(18)19)13-10(16)5-8(6-11(13)17)20-7-21-2;/h5-6,9H,3,7H2,1-2H3;/q-1;
InChIKeyITADZCZPHRVKSU-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450466
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451397
6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450934
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-6-[2-bromo-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451288
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451511
3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450808
6-(4-ethoxy-2,6-difluorophenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451054
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
CID 153450535
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
CID 153451782
6-(2-bromo-6-fluorophenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451262

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451160) is 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CSCOc1cc(F)c(C2=[C-]CC(Br)C(=O)N2C)c(F)c1.[Y].
What is the InChIKey of 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is ITADZCZPHRVKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2NO2S.Y/c1-18-12(4-3-9(15)14(18)19)13-10(16)5-8(6-11(13)17)20-7-21-2;/h5-6,9H,3,7H2,1-2H3;/q-1;.
What are the key properties of 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 466.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).