[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate

C9H13NO4S2 — CID 178057653

IUPAC[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
SMILESCSSC1CC(=O)N(OC(=O)C(C)C)C1=O
InChIInChI=1S/C9H13NO4S2/c1-5(2)9(13)14-10-7(11)4-6(8(10)12)16-15-3/h5-6H,4H2,1-3H3
InChIKeyQPKANOZHOLJYKQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.24
Rot. Bonds4

About [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate

[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate (PubChem CID 178057653) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
PubChem CID178057653
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Name[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
SMILESCSSC1CC(=O)N(OC(=O)C(C)C)C1=O
InChIInChI=1S/C9H13NO4S2/c1-5(2)9(13)14-10-7(11)4-6(8(10)12)16-15-3/h5-6H,4H2,1-3H3
InChIKeyQPKANOZHOLJYKQ-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
CID 138475521
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane
CID 178019186
[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 166779011
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 130352569
[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
CID 142806175
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508

Frequently Asked Questions

What is the IUPAC name of [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
The IUPAC name of [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate (CID 178057653) is [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
The canonical SMILES for [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate is CSSC1CC(=O)N(OC(=O)C(C)C)C1=O.
What is the InChIKey of [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
The InChIKey is QPKANOZHOLJYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-5(2)9(13)14-10-7(11)4-6(8(10)12)16-15-3/h5-6H,4H2,1-3H3.
What are the key properties of [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate is sourced from PubChem (CID 178057653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).