1-(1-methylsulfonylpyrrol-3-yl)ethanone

C7H9NO3S — CID 83530477

IUPAC1-(1-methylsulfonylpyrrol-3-yl)ethanone
SMILESCC(=O)c1ccn(S(C)(=O)=O)c1
InChIInChI=1S/C7H9NO3S/c1-6(9)7-3-4-8(5-7)12(2,10)11/h3-5H,1-2H3
InChIKeyLMWOQDSJFVDNCX-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.50
Rot. Bonds2

About 1-(1-methylsulfonylpyrrol-3-yl)ethanone

1-(1-methylsulfonylpyrrol-3-yl)ethanone (PubChem CID 83530477) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 1-(1-methylsulfonylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylsulfonylpyrrol-3-yl)ethanone
PubChem CID83530477
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name1-(1-methylsulfonylpyrrol-3-yl)ethanone
SMILESCC(=O)c1ccn(S(C)(=O)=O)c1
InChIInChI=1S/C7H9NO3S/c1-6(9)7-3-4-8(5-7)12(2,10)11/h3-5H,1-2H3
InChIKeyLMWOQDSJFVDNCX-UHFFFAOYSA-N
XLogP0.50
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1-methylsulfonylpyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1-methylsulfonylpyrrol-3-yl)ethanone (CID 83530477) is 1-(1-methylsulfonylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1-methylsulfonylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1-methylsulfonylpyrrol-3-yl)ethanone is CC(=O)c1ccn(S(C)(=O)=O)c1.
What is the InChIKey of 1-(1-methylsulfonylpyrrol-3-yl)ethanone?
The InChIKey is LMWOQDSJFVDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-6(9)7-3-4-8(5-7)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 1-(1-methylsulfonylpyrrol-3-yl)ethanone?
1-(1-methylsulfonylpyrrol-3-yl)ethanone has a molecular weight of 187.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpyrrol-3-yl)ethanone is sourced from PubChem (CID 83530477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).