3-methylsulfonyl-1-quinolin-2-ylpropan-1-one

C13H13NO3S — CID 63222455

IUPAC3-methylsulfonyl-1-quinolin-2-ylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C13H13NO3S/c1-18(16,17)9-8-13(15)12-7-6-10-4-2-3-5-11(10)14-12/h2-7H,8-9H2,1H3
InChIKeyDLKCSSSNUDHKDA-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.85
Rot. Bonds4

About 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one

3-methylsulfonyl-1-quinolin-2-ylpropan-1-one (PubChem CID 63222455) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-quinolin-2-ylpropan-1-one
PubChem CID63222455
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-methylsulfonyl-1-quinolin-2-ylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C13H13NO3S/c1-18(16,17)9-8-13(15)12-7-6-10-4-2-3-5-11(10)14-12/h2-7H,8-9H2,1H3
InChIKeyDLKCSSSNUDHKDA-UHFFFAOYSA-N
XLogP1.85
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-quinolin-2-ylbutan-1-one
CID 14895778
1-quinolin-2-ylhex-4-yn-1-one
CID 104803208
1-quinolin-2-ylpent-4-yn-1-one
CID 63656915
2-amino-1-quinolin-2-ylethanone
CID 23532024
methanesulfonic acid;quinoline-2-carboxylic acid;hydrate
CID 172686492
3-methyl-1-quinolin-2-ylbut-3-en-1-one
CID 79177139
1,2-di(quinolin-2-yl)ethanone
CID 24973307
2-(4-ethylphenyl)-1-quinolin-2-ylethanone
CID 63409967
1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one
CID 116603555
2-(5-ethylthiophen-2-yl)-1-quinolin-2-ylethanone
CID 63222293
2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
CID 64955884
4-methylsulfonyl-1-quinolin-2-ylbutan-1-ol
CID 55162729

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one?
The IUPAC name of 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one (CID 63222455) is 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one is CS(=O)(=O)CCC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one?
The InChIKey is DLKCSSSNUDHKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-18(16,17)9-8-13(15)12-7-6-10-4-2-3-5-11(10)14-12/h2-7H,8-9H2,1H3.
What are the key properties of 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one?
3-methylsulfonyl-1-quinolin-2-ylpropan-1-one has a molecular weight of 263.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-quinolin-2-ylpropan-1-one is sourced from PubChem (CID 63222455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).