1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione

C7H11NO2S — CID 58114259

IUPAC1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILES[2H]CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C7H11NO2S/c1-3-8-6(9)4-5(11-2)7(8)10/h5H,3-4H2,1-2H3/i1D
InChIKeyGWFMCDXFUGBEIK-MICDWDOJSA-N
MW174.24 g/mol
LogP0.50
Rot. Bonds3

About 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione

1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 58114259) has the molecular formula C7H11NO2S and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID58114259
Molecular FormulaC7H11NO2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILES[2H]CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C7H11NO2S/c1-3-8-6(9)4-5(11-2)7(8)10/h5H,3-4H2,1-2H3/i1D
InChIKeyGWFMCDXFUGBEIK-MICDWDOJSA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-Dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride
CID 45266300
3,3'-Sulfanediylbis(1-ethylpyrrolidine-2,5-dione)
CID 270424
S-(1-Methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
CID 3056964
Sulfonium, dimethyl(4-(2,5-dioxo-1-pyrrolidinyl)-2-butynyl)-, perchlorate
CID 3066678
3-(Methylsulfanyl)-1-(pyrrolidin-1-yl)propan-1-one
CID 60635073
3-(2-Oxopyrrolidin-1-yl)propyl thiocyanate
CID 44384959
3-[(2-Aminoethyl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638417
1-Methyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 15305425
4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 84324723
2,5-Pyrrolidinedione, 3-mercapto-1-methyl-
CID 21153386
1-Ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 59818988
1-[2-(Ethylthio)ethyl]-2-pyrrolidinone
CID 20458704

Frequently Asked Questions

What is the IUPAC name of 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione (CID 58114259) is 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione is [2H]CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is GWFMCDXFUGBEIK-MICDWDOJSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-8-6(9)4-5(11-2)7(8)10/h5H,3-4H2,1-2H3/i1D.
What are the key properties of 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 174.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-deuterioethyl)-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58114259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).