2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione

C13H10N2O4S — CID 175620579

IUPAC2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione
SMILESCSc1ccc2c(c1)C(=O)N(C1CC(=O)NC1=O)C2=O
InChIInChI=1S/C13H10N2O4S/c1-20-6-2-3-7-8(4-6)13(19)15(12(7)18)9-5-10(16)14-11(9)17/h2-4,9H,5H2,1H3,(H,14,16,17)
InChIKeyYYZABUUURXNZLZ-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.42
Rot. Bonds2

About 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione

2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione (PubChem CID 175620579) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione
PubChem CID175620579
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione
SMILESCSc1ccc2c(c1)C(=O)N(C1CC(=O)NC1=O)C2=O
InChIInChI=1S/C13H10N2O4S/c1-20-6-2-3-7-8(4-6)13(19)15(12(7)18)9-5-10(16)14-11(9)17/h2-4,9H,5H2,1H3,(H,14,16,17)
InChIKeyYYZABUUURXNZLZ-UHFFFAOYSA-N
XLogP0.42
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione
CID 167753951
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
CID 177125946
2-(2,6-dioxopiperidin-3-yl)-5-piperidin-4-ylisoindole-1,3-dione;ethane
CID 142367515

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione (CID 175620579) is 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione is CSc1ccc2c(c1)C(=O)N(C1CC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione?
The InChIKey is YYZABUUURXNZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-20-6-2-3-7-8(4-6)13(19)15(12(7)18)9-5-10(16)14-11(9)17/h2-4,9H,5H2,1H3,(H,14,16,17).
What are the key properties of 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione?
2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione has a molecular weight of 290.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 175620579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).