3-propan-2-ylsulfonyl-2H-pyrrole

C7H11NO2S — CID 158031965

IUPAC3-propan-2-ylsulfonyl-2H-pyrrole
SMILESCC(C)S(=O)(=O)C1=CC=NC1
InChIInChI=1S/C7H11NO2S/c1-6(2)11(9,10)7-3-4-8-5-7/h3-4,6H,5H2,1-2H3
InChIKeyZFLBYKMQVAARBC-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.78
Rot. Bonds2

About 3-propan-2-ylsulfonyl-2H-pyrrole

3-propan-2-ylsulfonyl-2H-pyrrole (PubChem CID 158031965) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-propan-2-ylsulfonyl-2H-pyrrole.

Molecular Properties

Compound Name3-propan-2-ylsulfonyl-2H-pyrrole
PubChem CID158031965
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name3-propan-2-ylsulfonyl-2H-pyrrole
SMILESCC(C)S(=O)(=O)C1=CC=NC1
InChIInChI=1S/C7H11NO2S/c1-6(2)11(9,10)7-3-4-8-5-7/h3-4,6H,5H2,1-2H3
InChIKeyZFLBYKMQVAARBC-UHFFFAOYSA-N
XLogP0.78
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfonyl-2H-pyrrole?
The IUPAC name of 3-propan-2-ylsulfonyl-2H-pyrrole (CID 158031965) is 3-propan-2-ylsulfonyl-2H-pyrrole.
What is the SMILES notation for 3-propan-2-ylsulfonyl-2H-pyrrole?
The canonical SMILES for 3-propan-2-ylsulfonyl-2H-pyrrole is CC(C)S(=O)(=O)C1=CC=NC1.
What is the InChIKey of 3-propan-2-ylsulfonyl-2H-pyrrole?
The InChIKey is ZFLBYKMQVAARBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-6(2)11(9,10)7-3-4-8-5-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfonyl-2H-pyrrole?
3-propan-2-ylsulfonyl-2H-pyrrole has a molecular weight of 173.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfonyl-2H-pyrrole is sourced from PubChem (CID 158031965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).