1-tert-butyl-3-methylsulfonylpyrrole

C9H15NO2S — CID 178124457

IUPAC1-tert-butyl-3-methylsulfonylpyrrole
SMILESCC(C)(C)n1ccc(S(C)(=O)=O)c1
InChIInChI=1S/C9H15NO2S/c1-9(2,3)10-6-5-8(7-10)13(4,11)12/h5-7H,1-4H3
InChIKeyYOAUYCILELAVBX-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.65
Rot. Bonds1

About 1-tert-butyl-3-methylsulfonylpyrrole

1-tert-butyl-3-methylsulfonylpyrrole (PubChem CID 178124457) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-tert-butyl-3-methylsulfonylpyrrole.

Molecular Properties

Compound Name1-tert-butyl-3-methylsulfonylpyrrole
PubChem CID178124457
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name1-tert-butyl-3-methylsulfonylpyrrole
SMILESCC(C)(C)n1ccc(S(C)(=O)=O)c1
InChIInChI=1S/C9H15NO2S/c1-9(2,3)10-6-5-8(7-10)13(4,11)12/h5-7H,1-4H3
InChIKeyYOAUYCILELAVBX-UHFFFAOYSA-N
XLogP1.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-tert-butyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
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N-(1-amino-2-methylpropan-2-yl)-1-methylpyrrole-3-sulfonamide
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CID 70933188
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1,2-dimethyl-4-methylsulfonylbenzene;ethane
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5-methylsulfonyl-2,3-dihydro-1H-isoindole
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylsulfonylpyrrole?
The IUPAC name of 1-tert-butyl-3-methylsulfonylpyrrole (CID 178124457) is 1-tert-butyl-3-methylsulfonylpyrrole.
What is the SMILES notation for 1-tert-butyl-3-methylsulfonylpyrrole?
The canonical SMILES for 1-tert-butyl-3-methylsulfonylpyrrole is CC(C)(C)n1ccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-tert-butyl-3-methylsulfonylpyrrole?
The InChIKey is YOAUYCILELAVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(2,3)10-6-5-8(7-10)13(4,11)12/h5-7H,1-4H3.
What are the key properties of 1-tert-butyl-3-methylsulfonylpyrrole?
1-tert-butyl-3-methylsulfonylpyrrole has a molecular weight of 201.29 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylsulfonylpyrrole is sourced from PubChem (CID 178124457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).