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

C9H15NOS — CID 157084403

IUPAC5-tert-butyl-2-methylsulfinyl-3H-pyrrole
SMILESCS(=O)C1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C9H15NOS/c1-9(2,3)7-5-6-8(10-7)12(4)11/h5H,6H2,1-4H3
InChIKeyMZFSXNAUDJMUSE-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.10
Rot. Bonds

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

5-tert-butyl-2-methylsulfinyl-3H-pyrrole (PubChem CID 157084403) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 5-tert-butyl-2-methylsulfinyl-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-methylsulfinyl-3H-pyrrole
PubChem CID157084403
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name5-tert-butyl-2-methylsulfinyl-3H-pyrrole
SMILESCS(=O)C1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C9H15NOS/c1-9(2,3)7-5-6-8(10-7)12(4)11/h5H,6H2,1-4H3
InChIKeyMZFSXNAUDJMUSE-UHFFFAOYSA-N
XLogP2.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 58263466
2,4-Ditert-butyl-1,3-thiazole 1-oxide
CID 164723776
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
5-tert-butyl-2-methylsulfonyl-3H-pyrrole
CID 157084404
2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
CID 157191115
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-lambda6-sulfane
CID 157272708
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506
5-methyl-2-methylsulfinyl-3H-pyrrole
CID 158268178

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylsulfinyl-3H-pyrrole?
The IUPAC name of 5-tert-butyl-2-methylsulfinyl-3H-pyrrole (CID 157084403) is 5-tert-butyl-2-methylsulfinyl-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-methylsulfinyl-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-methylsulfinyl-3H-pyrrole is CS(=O)C1=NC(C(C)(C)C)=CC1.
What is the InChIKey of 5-tert-butyl-2-methylsulfinyl-3H-pyrrole?
The InChIKey is MZFSXNAUDJMUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-9(2,3)7-5-6-8(10-7)12(4)11/h5H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methylsulfinyl-3H-pyrrole?
5-tert-butyl-2-methylsulfinyl-3H-pyrrole has a molecular weight of 185.29 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylsulfinyl-3H-pyrrole is sourced from PubChem (CID 157084403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).