3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione

C15H27NO3S — CID 160881592

IUPAC3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)COCCN1C(=O)CC(SC(C)(C)C)C1=O
InChIInChI=1S/C15H27NO3S/c1-14(2,3)10-19-8-7-16-12(17)9-11(13(16)18)20-15(4,5)6/h11H,7-10H2,1-6H3
InChIKeyFZDIFUZEWVULMS-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.71
Rot. Bonds5

About 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione

3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione (PubChem CID 160881592) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
PubChem CID160881592
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)COCCN1C(=O)CC(SC(C)(C)C)C1=O
InChIInChI=1S/C15H27NO3S/c1-14(2,3)10-19-8-7-16-12(17)9-11(13(16)18)20-15(4,5)6/h11H,7-10H2,1-6H3
InChIKeyFZDIFUZEWVULMS-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.71
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)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262
3-[2-(2,2-dimethylpropoxy)ethyl]-1-methylimidazolidine-2,4-dione
CID 21027116
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749
3-tert-butyl-1-(2-ethoxyethyl)pyrrolidine-2,5-dione
CID 177273757
3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 143369174
1-[2-[2-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 129062101
1-[2-(2-aminoethoxy)ethyl]-3-methylpyrrolidine-2,5-dione
CID 103482320
4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid
CID 153283187
1-[2-[2-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
CID 164585890
3-methyl-1-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propan-2-yloxy]ethyl]pyrrolidine-2,5-dione
CID 163797402
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
1-[2-(2-ethoxyethoxy)ethyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 170045082

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione (CID 160881592) is 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione is CC(C)(C)COCCN1C(=O)CC(SC(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione?
The InChIKey is FZDIFUZEWVULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-14(2,3)10-19-8-7-16-12(17)9-11(13(16)18)20-15(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione?
3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione has a molecular weight of 301.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 160881592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).