4-methylsulfonyl-1-pyridin-2-ylbutan-1-one

C10H13NO3S — CID 63192067

IUPAC4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccccn1
InChIInChI=1S/C10H13NO3S/c1-15(13,14)8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyAFXXXYMRVCLOQZ-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.09
Rot. Bonds5

About 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one

4-methylsulfonyl-1-pyridin-2-ylbutan-1-one (PubChem CID 63192067) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
PubChem CID63192067
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccccn1
InChIInChI=1S/C10H13NO3S/c1-15(13,14)8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyAFXXXYMRVCLOQZ-UHFFFAOYSA-N
XLogP1.09
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfonyl-1-pyridin-2-ylbutan-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-pyridin-2-ylhexan-1-one
CID 556347
1-pyridin-2-yl-4-sulfanylbutan-1-one
CID 20509868
4-(methylamino)-1-pyridin-2-ylbutan-1-one
CID 83816768
1-(3-amino-2-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116613725
4-ethoxy-1-pyridin-2-ylbutan-1-one
CID 45074562
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-one
CID 105084342
(5-oxo-5-pyridin-2-ylpentyl)carbamic acid
CID 68759301
1-(1-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 65195803
1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one
CID 116603555
2-(4-methylsulfonylphenyl)-1-pyridin-2-ylethanone
CID 22350079

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one?
The IUPAC name of 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one (CID 63192067) is 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one is CS(=O)(=O)CCCC(=O)c1ccccn1.
What is the InChIKey of 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one?
The InChIKey is AFXXXYMRVCLOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15(13,14)8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one?
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one has a molecular weight of 227.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 63192067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).