1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one

C13H19NO3S — CID 107502536

IUPAC1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(C)nc(C)c1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)7-5-6-13(15)12-8-10(2)14-11(3)9-12/h8-9H,4-7H2,1-3H3
InChIKeyJQZJODBSLCGUKT-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.10
Rot. Bonds6

About 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one

1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one (PubChem CID 107502536) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
PubChem CID107502536
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cc(C)nc(C)c1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)7-5-6-13(15)12-8-10(2)14-11(3)9-12/h8-9H,4-7H2,1-3H3
InChIKeyJQZJODBSLCGUKT-UHFFFAOYSA-N
XLogP2.10
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 107502589
4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
CID 65098160
3-(dimethylamino)-1-(2,6-dimethyl-4-pyridinyl)propan-1-one
CID 130407441
1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 116547249
1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974614
4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
CID 114754641
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
4-ethylsulfonyl-1-pyrazin-2-ylbutan-1-one
CID 65098159
4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one
CID 114974623
1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
CID 114974548

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one (CID 107502536) is 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1cc(C)nc(C)c1.
What is the InChIKey of 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one?
The InChIKey is JQZJODBSLCGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-18(16,17)7-5-6-13(15)12-8-10(2)14-11(3)9-12/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one?
1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one has a molecular weight of 269.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 107502536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).