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

C16H22N2O2S — CID 79206432

IUPAC6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1CCSc1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-4-16(3)15(20)17-12(2)14(19)18(16)10-11-21-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,20)
InChIKeyGLIPXUTVLUBLSG-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.29
Rot. Bonds5

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

6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione (PubChem CID 79206432) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
PubChem CID79206432
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1CCSc1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-4-16(3)15(20)17-12(2)14(19)18(16)10-11-21-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,20)
InChIKeyGLIPXUTVLUBLSG-UHFFFAOYSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione (CID 79206432) is 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione is CCC1(C)C(=O)NC(C)C(=O)N1CCSc1ccccc1.
What is the InChIKey of 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is GLIPXUTVLUBLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-16(3)15(20)17-12(2)14(19)18(16)10-11-21-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,20).
What are the key properties of 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 306.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 79206432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).