2-methylsulfonyl-1-pyridin-2-ylethanone

C8H9NO3S — CID 2736967

IUPAC2-methylsulfonyl-1-pyridin-2-ylethanone
SMILESCS(=O)(=O)CC(=O)c1ccccn1
InChIInChI=1S/C8H9NO3S/c1-13(11,12)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
InChIKeyZGMMUHVILAEGAA-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.31
Rot. Bonds3

About 2-methylsulfonyl-1-pyridin-2-ylethanone

2-methylsulfonyl-1-pyridin-2-ylethanone (PubChem CID 2736967) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-methylsulfonyl-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-pyridin-2-ylethanone
PubChem CID2736967
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-methylsulfonyl-1-pyridin-2-ylethanone
SMILESCS(=O)(=O)CC(=O)c1ccccn1
InChIInChI=1S/C8H9NO3S/c1-13(11,12)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
InChIKeyZGMMUHVILAEGAA-UHFFFAOYSA-N
XLogP0.31
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-pyridin-2-ylethanone?
The IUPAC name of 2-methylsulfonyl-1-pyridin-2-ylethanone (CID 2736967) is 2-methylsulfonyl-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-methylsulfonyl-1-pyridin-2-ylethanone?
The canonical SMILES for 2-methylsulfonyl-1-pyridin-2-ylethanone is CS(=O)(=O)CC(=O)c1ccccn1.
What is the InChIKey of 2-methylsulfonyl-1-pyridin-2-ylethanone?
The InChIKey is ZGMMUHVILAEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-13(11,12)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3.
What are the key properties of 2-methylsulfonyl-1-pyridin-2-ylethanone?
2-methylsulfonyl-1-pyridin-2-ylethanone has a molecular weight of 199.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-pyridin-2-ylethanone is sourced from PubChem (CID 2736967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).