1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one

C9H10BrNO3S — CID 115800953

IUPAC1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
SMILESCS(=O)(=O)CC(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNO3S/c1-15(13,14)6-9(12)4-8-3-2-7(10)5-11-8/h2-3,5H,4,6H2,1H3
InChIKeyQDPYJXQUGNMJIO-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.00
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one

1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one (PubChem CID 115800953) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
PubChem CID115800953
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
SMILESCS(=O)(=O)CC(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNO3S/c1-15(13,14)6-9(12)4-8-3-2-7(10)5-11-8/h2-3,5H,4,6H2,1H3
InChIKeyQDPYJXQUGNMJIO-UHFFFAOYSA-N
XLogP1.00
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
CID 104798738
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
CID 104798952
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
1-(5-bromo-2-pyridinyl)-5-methoxy-4-methylpentan-2-one
CID 105128793
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
1-(5-bromo-2-pyridinyl)-3-thiophen-3-ylpropan-2-one
CID 105128801
1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 115800898
2-(5-bromo-2-pyridinyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 104798902

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one (CID 115800953) is 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one is CS(=O)(=O)CC(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one?
The InChIKey is QDPYJXQUGNMJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-15(13,14)6-9(12)4-8-3-2-7(10)5-11-8/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one?
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one has a molecular weight of 292.15 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 115800953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).