5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione

C13H22N2O5S — CID 115948672

IUPAC5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CC(C)(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C13H22N2O5S/c1-6-13(7-2)9(16)14-11(18)15(10(13)17)8-12(3,4)21(5,19)20/h6-8H2,1-5H3,(H,14,16,18)
InChIKeyLQENILSCWGVJAO-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.69
Rot. Bonds5

About 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione

5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione (PubChem CID 115948672) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione
PubChem CID115948672
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CC(C)(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C13H22N2O5S/c1-6-13(7-2)9(16)14-11(18)15(10(13)17)8-12(3,4)21(5,19)20/h6-8H2,1-5H3,(H,14,16,18)
InChIKeyLQENILSCWGVJAO-UHFFFAOYSA-N
XLogP0.69
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione (CID 115948672) is 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(CC(C)(C)S(C)(=O)=O)C1=O.
What is the InChIKey of 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LQENILSCWGVJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-6-13(7-2)9(16)14-11(18)15(10(13)17)8-12(3,4)21(5,19)20/h6-8H2,1-5H3,(H,14,16,18).
What are the key properties of 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione?
5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 318.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).