1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one

C10H13NO3S — CID 62619914

IUPAC1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one
SMILESCc1cccnc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H13NO3S/c1-8-4-3-6-11-10(8)9(12)5-7-15(2,13)14/h3-4,6H,5,7H2,1-2H3
InChIKeyZDJXHNCTXOOJQI-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.01
Rot. Bonds4

About 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one

1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one (PubChem CID 62619914) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one
PubChem CID62619914
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one
SMILESCc1cccnc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H13NO3S/c1-8-4-3-6-11-10(8)9(12)5-7-15(2,13)14/h3-4,6H,5,7H2,1-2H3
InChIKeyZDJXHNCTXOOJQI-UHFFFAOYSA-N
XLogP1.01
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-2-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116613725
1-(1H-indazol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
CID 90371058
N-[1-(3-methyl-2-pyridinyl)ethyl]-3-methylsulfonylpropanamide
CID 131895144
3-methylpyridine-2-carboxylic acid;oxygen(2-);vanadium(4+)
CID 10058713
3-amino-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 104741450
2-(3-methyl-2-pyridinyl)-2-oxoacetaldehyde
CID 130026238
2-(3,4-dichlorophenyl)-1-(3-methyl-2-pyridinyl)ethanone
CID 62621745
2-(4-fluoro-2-methylphenyl)-1-(3-methyl-2-pyridinyl)ethanone
CID 114347182
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067
4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one
CID 162572626
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one (CID 62619914) is 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one is Cc1cccnc1C(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one?
The InChIKey is ZDJXHNCTXOOJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-4-3-6-11-10(8)9(12)5-7-15(2,13)14/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one?
1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one has a molecular weight of 227.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 62619914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).