1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one

C11H15NO4S — CID 105084342

IUPAC1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one
SMILESCOc1ncccc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C11H15NO4S/c1-16-11-9(5-3-7-12-11)10(13)6-4-8-17(2,14)15/h3,5,7H,4,6,8H2,1-2H3
InChIKeyYURYNJYGBWXLEN-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.10
Rot. Bonds6

About 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one

1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one (PubChem CID 105084342) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one
PubChem CID105084342
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one
SMILESCOc1ncccc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C11H15NO4S/c1-16-11-9(5-3-7-12-11)10(13)6-4-8-17(2,14)15/h3,5,7H,4,6,8H2,1-2H3
InChIKeyYURYNJYGBWXLEN-UHFFFAOYSA-N
XLogP1.10
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-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

1-(2-methoxy-3-pyridinyl)octan-1-one
CID 105086571
1-(2-methoxy-3-pyridinyl)-4-methylpentan-1-one
CID 105087086
1-(3-amino-2-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116613725
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082597
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067
3-cyclohexyl-1-(2-methoxy-3-pyridinyl)propan-1-one
CID 114192802
1-(2-ethoxy-3-pyridinyl)hexan-1-one
CID 86237866
2-(2-bromophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105078628
1-(4-methoxyphenyl)-3-(2-methoxy-3-pyridinyl)propane-1,3-dione
CID 86238841
1-(2-methoxy-3-pyridinyl)-2-(1-methylimidazol-2-yl)ethanone
CID 105116343
2-(3,4-dimethylphenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105083502
2-(2,4-dichlorophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105088380

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one (CID 105084342) is 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one is COc1ncccc1C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one?
The InChIKey is YURYNJYGBWXLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-16-11-9(5-3-7-12-11)10(13)6-4-8-17(2,14)15/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one?
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one has a molecular weight of 257.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 105084342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).