2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid

C13H13NO5S — CID 2920753

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5S/c1-20(19)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKeyQYXFLPXRIFFGJI-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.50
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid (PubChem CID 2920753) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid
PubChem CID2920753
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5S/c1-20(19)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKeyQYXFLPXRIFFGJI-UHFFFAOYSA-N
XLogP0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid (CID 2920753) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid is CS(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid?
The InChIKey is QYXFLPXRIFFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-20(19)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid?
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 2920753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).