3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione

C12H22N2O3S — CID 113495315

IUPAC3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione
SMILESCCS(=O)CCN1CC(=O)NC(CC)(CC)C1=O
InChIInChI=1S/C12H22N2O3S/c1-4-12(5-2)11(16)14(9-10(15)13-12)7-8-18(17)6-3/h4-9H2,1-3H3,(H,13,15)
InChIKeyCFHYAKXFRQICRX-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.27
Rot. Bonds6

About 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione

3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione (PubChem CID 113495315) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione
PubChem CID113495315
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione
SMILESCCS(=O)CCN1CC(=O)NC(CC)(CC)C1=O
InChIInChI=1S/C12H22N2O3S/c1-4-12(5-2)11(16)14(9-10(15)13-12)7-8-18(17)6-3/h4-9H2,1-3H3,(H,13,15)
InChIKeyCFHYAKXFRQICRX-UHFFFAOYSA-N
XLogP0.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione (CID 113495315) is 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione is CCS(=O)CCN1CC(=O)NC(CC)(CC)C1=O.
What is the InChIKey of 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione?
The InChIKey is CFHYAKXFRQICRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-12(5-2)11(16)14(9-10(15)13-12)7-8-18(17)6-3/h4-9H2,1-3H3,(H,13,15).
What are the key properties of 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione?
3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione has a molecular weight of 274.39 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione is sourced from PubChem (CID 113495315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).