3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione

C13H22N2O2S — CID 80587044

IUPAC3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
SMILESCCC1NC(=O)C(CC)N(CC2CCCS2)C1=O
InChIInChI=1S/C13H22N2O2S/c1-3-10-13(17)15(8-9-6-5-7-18-9)11(4-2)12(16)14-10/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyYLGVBRZXRSWBSX-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.40
Rot. Bonds4

About 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione

3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione (PubChem CID 80587044) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
PubChem CID80587044
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
SMILESCCC1NC(=O)C(CC)N(CC2CCCS2)C1=O
InChIInChI=1S/C13H22N2O2S/c1-3-10-13(17)15(8-9-6-5-7-18-9)11(4-2)12(16)14-10/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyYLGVBRZXRSWBSX-UHFFFAOYSA-N
XLogP1.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione (CID 80587044) is 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione is CCC1NC(=O)C(CC)N(CC2CCCS2)C1=O.
What is the InChIKey of 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is YLGVBRZXRSWBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-10-13(17)15(8-9-6-5-7-18-9)11(4-2)12(16)14-10/h9-11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 270.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 80587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).