5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene

C21H30BrNO2S — CID 143181334

IUPAC5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene
SMILESCC.CC(C)=Cc1c(C)[nH]cc(Br)c1=O.CC(C)S(=O)c1ccccc1
InChIInChI=1S/C10H12BrNO.C9H12OS.C2H6/c1-6(2)4-8-7(3)12-5-9(11)10(8)13;1-8(2)11(10)9-6-4-3-5-7-9;1-2/h4-5H,1-3H3,(H,12,13);3-8H,1-2H3;1-2H3
InChIKeyBWEDPZWIIDWDQJ-UHFFFAOYSA-N
MW440.45 g/mol
LogP6.10
Rot. Bonds3

About 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene

5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene (PubChem CID 143181334) has the molecular formula C21H30BrNO2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene
PubChem CID143181334
Molecular FormulaC21H30BrNO2S
Molecular Weight440.45 g/mol
Exact Mass439.12
IUPAC Name5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene
SMILESCC.CC(C)=Cc1c(C)[nH]cc(Br)c1=O.CC(C)S(=O)c1ccccc1
InChIInChI=1S/C10H12BrNO.C9H12OS.C2H6/c1-6(2)4-8-7(3)12-5-9(11)10(8)13;1-8(2)11(10)9-6-4-3-5-7-9;1-2/h4-5H,1-3H3,(H,12,13);3-8H,1-2H3;1-2H3
InChIKeyBWEDPZWIIDWDQJ-UHFFFAOYSA-N
XLogP6.10
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene?
The IUPAC name of 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene (CID 143181334) is 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene?
The canonical SMILES for 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene is CC.CC(C)=Cc1c(C)[nH]cc(Br)c1=O.CC(C)S(=O)c1ccccc1.
What is the InChIKey of 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene?
The InChIKey is BWEDPZWIIDWDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO.C9H12OS.C2H6/c1-6(2)4-8-7(3)12-5-9(11)10(8)13;1-8(2)11(10)9-6-4-3-5-7-9;1-2/h4-5H,1-3H3,(H,12,13);3-8H,1-2H3;1-2H3.
What are the key properties of 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene?
5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene has a molecular weight of 440.45 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-methylprop-1-enyl)-1H-pyridin-4-one;ethane;propan-2-ylsulfinylbenzene is sourced from PubChem (CID 143181334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).