2-methylsulfonyl-1H-pyrrole

C5H7NO2S — CID 12789403

IUPAC2-methylsulfonyl-1H-pyrrole
SMILESCS(=O)(=O)c1ccc[nH]1
InChIInChI=1S/C5H7NO2S/c1-9(7,8)5-3-2-4-6-5/h2-4,6H,1H3
InChIKeyDFNJKJJPJAVTNY-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.42
Rot. Bonds1

About 2-methylsulfonyl-1H-pyrrole

2-methylsulfonyl-1H-pyrrole (PubChem CID 12789403) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-methylsulfonyl-1H-pyrrole.

Molecular Properties

Compound Name2-methylsulfonyl-1H-pyrrole
PubChem CID12789403
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name2-methylsulfonyl-1H-pyrrole
SMILESCS(=O)(=O)c1ccc[nH]1
InChIInChI=1S/C5H7NO2S/c1-9(7,8)5-3-2-4-6-5/h2-4,6H,1H3
InChIKeyDFNJKJJPJAVTNY-UHFFFAOYSA-N
XLogP0.42
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1H-pyrrole?
The IUPAC name of 2-methylsulfonyl-1H-pyrrole (CID 12789403) is 2-methylsulfonyl-1H-pyrrole.
What is the SMILES notation for 2-methylsulfonyl-1H-pyrrole?
The canonical SMILES for 2-methylsulfonyl-1H-pyrrole is CS(=O)(=O)c1ccc[nH]1.
What is the InChIKey of 2-methylsulfonyl-1H-pyrrole?
The InChIKey is DFNJKJJPJAVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-9(7,8)5-3-2-4-6-5/h2-4,6H,1H3.
What are the key properties of 2-methylsulfonyl-1H-pyrrole?
2-methylsulfonyl-1H-pyrrole has a molecular weight of 145.18 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1H-pyrrole is sourced from PubChem (CID 12789403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).