3-ethylsulfonyl-2H-pyrrole

C6H9NO2S — CID 175382509

IUPAC3-ethylsulfonyl-2H-pyrrole
SMILESCCS(=O)(=O)C1=CC=NC1
InChIInChI=1S/C6H9NO2S/c1-2-10(8,9)6-3-4-7-5-6/h3-4H,2,5H2,1H3
InChIKeyZBMFOEMGRLRLMW-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.39
Rot. Bonds2

About 3-ethylsulfonyl-2H-pyrrole

3-ethylsulfonyl-2H-pyrrole (PubChem CID 175382509) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-ethylsulfonyl-2H-pyrrole.

Molecular Properties

Compound Name3-ethylsulfonyl-2H-pyrrole
PubChem CID175382509
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-ethylsulfonyl-2H-pyrrole
SMILESCCS(=O)(=O)C1=CC=NC1
InChIInChI=1S/C6H9NO2S/c1-2-10(8,9)6-3-4-7-5-6/h3-4H,2,5H2,1H3
InChIKeyZBMFOEMGRLRLMW-UHFFFAOYSA-N
XLogP0.39
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2H-pyrrole?
The IUPAC name of 3-ethylsulfonyl-2H-pyrrole (CID 175382509) is 3-ethylsulfonyl-2H-pyrrole.
What is the SMILES notation for 3-ethylsulfonyl-2H-pyrrole?
The canonical SMILES for 3-ethylsulfonyl-2H-pyrrole is CCS(=O)(=O)C1=CC=NC1.
What is the InChIKey of 3-ethylsulfonyl-2H-pyrrole?
The InChIKey is ZBMFOEMGRLRLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-10(8,9)6-3-4-7-5-6/h3-4H,2,5H2,1H3.
What are the key properties of 3-ethylsulfonyl-2H-pyrrole?
3-ethylsulfonyl-2H-pyrrole has a molecular weight of 159.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2H-pyrrole is sourced from PubChem (CID 175382509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).