4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole

C10H17NO2S — CID 142794029

IUPAC4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole
SMILESCC1C=C(C(C)(C)C)C(S(C)(=O)=O)=N1
InChIInChI=1S/C10H17NO2S/c1-7-6-8(10(2,3)4)9(11-7)14(5,12)13/h6-7H,1-5H3
InChIKeyWJXPHZVPFQCZAQ-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.80
Rot. Bonds

About 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole

4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole (PubChem CID 142794029) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole
PubChem CID142794029
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole
SMILESCC1C=C(C(C)(C)C)C(S(C)(=O)=O)=N1
InChIInChI=1S/C10H17NO2S/c1-7-6-8(10(2,3)4)9(11-7)14(5,12)13/h6-7H,1-5H3
InChIKeyWJXPHZVPFQCZAQ-UHFFFAOYSA-N
XLogP1.80
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-methyl-5-methylsulfanyl-2H-pyrrole
CID 142794025

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole?
The IUPAC name of 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole (CID 142794029) is 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole is CC1C=C(C(C)(C)C)C(S(C)(=O)=O)=N1.
What is the InChIKey of 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole?
The InChIKey is WJXPHZVPFQCZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-7-6-8(10(2,3)4)9(11-7)14(5,12)13/h6-7H,1-5H3.
What are the key properties of 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole?
4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole has a molecular weight of 215.32 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-5-methylsulfonyl-2H-pyrrole is sourced from PubChem (CID 142794029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).