4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid

C11H15NO4S — CID 114606792

IUPAC4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CCCS(C)=O)c1
InChIInChI=1S/C11H15NO4S/c1-8(13)9-6-10(11(14)15)12(7-9)4-3-5-17(2)16/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyDYBNCARWGDWJSF-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.16
Rot. Bonds6

About 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid

4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid (PubChem CID 114606792) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
PubChem CID114606792
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CCCS(C)=O)c1
InChIInChI=1S/C11H15NO4S/c1-8(13)9-6-10(11(14)15)12(7-9)4-3-5-17(2)16/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyDYBNCARWGDWJSF-UHFFFAOYSA-N
XLogP1.16
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid (CID 114606792) is 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CCCS(C)=O)c1.
What is the InChIKey of 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is DYBNCARWGDWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8(13)9-6-10(11(14)15)12(7-9)4-3-5-17(2)16/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(3-methylsulfinylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).