(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate

C8H11NO4S — CID 138475521

IUPAC(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(=O)CC(S)C1=O
InChIInChI=1S/C8H11NO4S/c1-4(2)8(12)13-9-6(10)3-5(14)7(9)11/h4-5,14H,3H2,1-2H3
InChIKeyAUGIVFHGRZEKKK-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.16
Rot. Bonds2

About (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate

(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate (PubChem CID 138475521) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
PubChem CID138475521
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(=O)CC(S)C1=O
InChIInChI=1S/C8H11NO4S/c1-4(2)8(12)13-9-6(10)3-5(14)7(9)11/h4-5,14H,3H2,1-2H3
InChIKeyAUGIVFHGRZEKKK-UHFFFAOYSA-N
XLogP0.16
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane
CID 178019186
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 178057653
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 166779011
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate
CID 88940523
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163925057
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
(3-oxocyclopentyl) 2-methylpropanoate
CID 118886289
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate?
The IUPAC name of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate (CID 138475521) is (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate.
What is the SMILES notation for (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate?
The canonical SMILES for (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate is CC(C)C(=O)ON1C(=O)CC(S)C1=O.
What is the InChIKey of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate?
The InChIKey is AUGIVFHGRZEKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-4(2)8(12)13-9-6(10)3-5(14)7(9)11/h4-5,14H,3H2,1-2H3.
What are the key properties of (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate?
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate has a molecular weight of 217.25 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate is sourced from PubChem (CID 138475521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).