3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C8H11NO4S — CID 43638372

IUPAC3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCN1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C8H11NO4S/c1-9-6(10)4-5(8(9)13)14-3-2-7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyQXBOKLXQTDKSJQ-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.05
Rot. Bonds4

About 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 43638372) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID43638372
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCN1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C8H11NO4S/c1-9-6(10)4-5(8(9)13)14-3-2-7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyQXBOKLXQTDKSJQ-UHFFFAOYSA-N
XLogP-0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.05
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 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 43638372) is 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CN1C(=O)CC(SCCC(=O)O)C1=O.
What is the InChIKey of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is QXBOKLXQTDKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-9-6(10)4-5(8(9)13)14-3-2-7(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 217.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43638372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).