3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione

C12H22N2O3S — CID 113484519

IUPAC3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(CC(C)S(C)=O)C1=O
InChIInChI=1S/C12H22N2O3S/c1-6-12(4)11(16)14(7-8(2)18(5)17)9(3)10(15)13-12/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyRTRWTSPKIVIYSA-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.27
Rot. Bonds4

About 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione

3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione (PubChem CID 113484519) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione
PubChem CID113484519
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(CC(C)S(C)=O)C1=O
InChIInChI=1S/C12H22N2O3S/c1-6-12(4)11(16)14(7-8(2)18(5)17)9(3)10(15)13-12/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyRTRWTSPKIVIYSA-UHFFFAOYSA-N
XLogP0.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

3-ethyl-3,6-dimethyl-1-(2-methylbutyl)piperazine-2,5-dione
CID 64885851
1-(2,2-dimethylpropyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64963887
1-(cyclobutylmethyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64960278
1-[(E)-but-2-enyl]-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107898302
1-(3,3-dimethylbutyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64887569
3-ethyl-3,6-dimethyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
CID 106290614
3-ethyl-3,6-dimethyl-1-[(1-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 64971349
3,6-diethyl-3-methyl-1-(2-methylpropyl)piperazine-2,5-dione
CID 64886046
3-ethyl-3-methyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64885290
3-ethyl-3,6-dimethyl-1-(2-propylsulfonylethyl)piperazine-2,5-dione
CID 106733595
3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160161
6-ethyl-3-methyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione
CID 113484531

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione?
The IUPAC name of 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione (CID 113484519) is 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(CC(C)S(C)=O)C1=O.
What is the InChIKey of 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione?
The InChIKey is RTRWTSPKIVIYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-6-12(4)11(16)14(7-8(2)18(5)17)9(3)10(15)13-12/h8-9H,6-7H2,1-5H3,(H,13,15).
What are the key properties of 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione?
3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione has a molecular weight of 274.39 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6-dimethyl-1-(2-methylsulfinylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 113484519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).