5-tert-butyl-2-methylsulfonyl-3H-pyrrole

C9H15NO2S — CID 157084404

IUPAC5-tert-butyl-2-methylsulfonyl-3H-pyrrole
SMILESCC(C)(C)C1=CCC(S(C)(=O)=O)=N1
InChIInChI=1S/C9H15NO2S/c1-9(2,3)7-5-6-8(10-7)13(4,11)12/h5H,6H2,1-4H3
InChIKeyPSQJWIZQHDZHTF-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.76
Rot. Bonds

About 5-tert-butyl-2-methylsulfonyl-3H-pyrrole

5-tert-butyl-2-methylsulfonyl-3H-pyrrole (PubChem CID 157084404) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 5-tert-butyl-2-methylsulfonyl-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-methylsulfonyl-3H-pyrrole
PubChem CID157084404
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name5-tert-butyl-2-methylsulfonyl-3H-pyrrole
SMILESCC(C)(C)C1=CCC(S(C)(=O)=O)=N1
InChIInChI=1S/C9H15NO2S/c1-9(2,3)7-5-6-8(10-7)13(4,11)12/h5H,6H2,1-4H3
InChIKeyPSQJWIZQHDZHTF-UHFFFAOYSA-N
XLogP1.76
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
5-tert-butyl-2-methylsulfinyl-3H-pyrrole
CID 157084403
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-lambda6-sulfane
CID 157272708
5-methyl-2-methylsulfinyl-3H-pyrrole
CID 158268178

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylsulfonyl-3H-pyrrole?
The IUPAC name of 5-tert-butyl-2-methylsulfonyl-3H-pyrrole (CID 157084404) is 5-tert-butyl-2-methylsulfonyl-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-methylsulfonyl-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-methylsulfonyl-3H-pyrrole is CC(C)(C)C1=CCC(S(C)(=O)=O)=N1.
What is the InChIKey of 5-tert-butyl-2-methylsulfonyl-3H-pyrrole?
The InChIKey is PSQJWIZQHDZHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(2,3)7-5-6-8(10-7)13(4,11)12/h5H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methylsulfonyl-3H-pyrrole?
5-tert-butyl-2-methylsulfonyl-3H-pyrrole has a molecular weight of 201.29 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylsulfonyl-3H-pyrrole is sourced from PubChem (CID 157084404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).