4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one

C18H24N2O3S — CID 154053504

IUPAC4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one
SMILESCCc1ccc(C)c(CC)c1-c1c(S(C)(=O)=O)c(C)nn(C)c1=O
InChIInChI=1S/C18H24N2O3S/c1-7-13-10-9-11(3)14(8-2)15(13)16-17(24(6,22)23)12(4)19-20(5)18(16)21/h9-10H,7-8H2,1-6H3
InChIKeyYFWBNQWGHKNLJE-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.59
Rot. Bonds4

About 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one

4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one (PubChem CID 154053504) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one.

Molecular Properties

Compound Name4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one
PubChem CID154053504
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one
SMILESCCc1ccc(C)c(CC)c1-c1c(S(C)(=O)=O)c(C)nn(C)c1=O
InChIInChI=1S/C18H24N2O3S/c1-7-13-10-9-11(3)14(8-2)15(13)16-17(24(6,22)23)12(4)19-20(5)18(16)21/h9-10H,7-8H2,1-6H3
InChIKeyYFWBNQWGHKNLJE-UHFFFAOYSA-N
XLogP2.59
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one?
The IUPAC name of 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one (CID 154053504) is 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one.
What is the SMILES notation for 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one?
The canonical SMILES for 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one is CCc1ccc(C)c(CC)c1-c1c(S(C)(=O)=O)c(C)nn(C)c1=O.
What is the InChIKey of 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one?
The InChIKey is YFWBNQWGHKNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-7-13-10-9-11(3)14(8-2)15(13)16-17(24(6,22)23)12(4)19-20(5)18(16)21/h9-10H,7-8H2,1-6H3.
What are the key properties of 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one?
4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one has a molecular weight of 348.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diethyl-3-methylphenyl)-2,6-dimethyl-5-methylsulfonylpyridazin-3-one is sourced from PubChem (CID 154053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).