3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione

C13H24N2O2S — CID 113474643

IUPAC3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione
SMILESCCSCCCN1C(=O)C(CC)NC(=O)C1(C)C
InChIInChI=1S/C13H24N2O2S/c1-5-10-11(16)15(8-7-9-18-6-2)13(3,4)12(17)14-10/h10H,5-9H2,1-4H3,(H,14,17)
InChIKeyMCHLQEHAKQKPQP-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.65
Rot. Bonds6

About 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione

3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione (PubChem CID 113474643) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione
PubChem CID113474643
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione
SMILESCCSCCCN1C(=O)C(CC)NC(=O)C1(C)C
InChIInChI=1S/C13H24N2O2S/c1-5-10-11(16)15(8-7-9-18-6-2)13(3,4)12(17)14-10/h10H,5-9H2,1-4H3,(H,14,17)
InChIKeyMCHLQEHAKQKPQP-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-6,6-dimethyl-1-pentylpiperazine-2,5-dione
CID 64903586
3-ethyl-1-(2-fluoroethyl)-6,6-dimethylpiperazine-2,5-dione
CID 80696451
3-ethyl-6,6-dimethyl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
CID 115519279
3-ethyl-6,6-dimethyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64903585
6,6-dimethyl-1-pentyl-3-propylpiperazine-2,5-dione
CID 64873577
3-ethyl-6,6-dimethyl-1-(2-pyrazol-1-ylethyl)piperazine-2,5-dione
CID 64901859
6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627631
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 64901100
3,6,6-triethyl-1-pentylpiperazine-2,5-dione
CID 64901293
6-cyclopropyl-3-ethyl-6-methyl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
CID 115519286
3-ethyl-6,6-dimethyl-1-(oxan-4-ylmethyl)piperazine-2,5-dione
CID 64903009
3-ethyl-6,6-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]piperazine-2,5-dione
CID 82870547

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione (CID 113474643) is 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione is CCSCCCN1C(=O)C(CC)NC(=O)C1(C)C.
What is the InChIKey of 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione?
The InChIKey is MCHLQEHAKQKPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-5-10-11(16)15(8-7-9-18-6-2)13(3,4)12(17)14-10/h10H,5-9H2,1-4H3,(H,14,17).
What are the key properties of 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione?
3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione has a molecular weight of 272.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-ethylsulfanylpropyl)-6,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 113474643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).