1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione

C12H21NO3S — CID 59800793

IUPAC1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione
SMILESCCCOCCN1C(=O)CC(SCCC)C1=O
InChIInChI=1S/C12H21NO3S/c1-3-6-16-7-5-13-11(14)9-10(12(13)15)17-8-4-2/h10H,3-9H2,1-2H3
InChIKeyZSFCYNFGTYTGSZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.68
Rot. Bonds8

About 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione

1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione (PubChem CID 59800793) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione
PubChem CID59800793
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione
SMILESCCCOCCN1C(=O)CC(SCCC)C1=O
InChIInChI=1S/C12H21NO3S/c1-3-6-16-7-5-13-11(14)9-10(12(13)15)17-8-4-2/h10H,3-9H2,1-2H3
InChIKeyZSFCYNFGTYTGSZ-UHFFFAOYSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-Ethoxyethyl)-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 59335524
1-[3-[(Ethoxycarbonyl)methylthio]propyl]-2-pyrrolidone
CID 129807347
3-[(3S)-3-ethylsulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 134995112
3-[(3R)-3-butylsulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 164683865
1-Butyl-3-(butylsulfanyl)pyrrolidine-2,5-dione
CID 426442
1-(2-Ethoxyethyl)-3-sulfanylpyrrolidin-2-one
CID 23652098
1-(2-Ethoxyethyl)-3-(3-oxohexylsulfanyl)pyrrolidine-2,5-dione
CID 58281068
1-(1-Ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58340894
1-(2-Ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
CID 58341015
1-[2-(2-Methoxyethoxy)ethyl]-3-(2-propoxyethylsulfanyl)pyrrolidine-2,5-dione
CID 58663421
2-[2,5-dioxo-1-(2-propoxyethyl)pyrrolidin-3-yl]sulfanyl-N-phosphanylacetamide
CID 58785860
1-(2-Ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262

Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione (CID 59800793) is 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione is CCCOCCN1C(=O)CC(SCCC)C1=O.
What is the InChIKey of 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione?
The InChIKey is ZSFCYNFGTYTGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-6-16-7-5-13-11(14)9-10(12(13)15)17-8-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione?
1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione has a molecular weight of 259.37 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)-3-propylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 59800793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).