5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione

C9H14N2O5S — CID 112599608

IUPAC5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C9H14N2O5S/c1-9(2)6(12)10-8(14)11(7(9)13)4-5-17(3,15)16/h4-5H2,1-3H3,(H,10,12,14)
InChIKeyOALMHKZBIUQBGF-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.86
Rot. Bonds3

About 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione

5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112599608) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID112599608
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C9H14N2O5S/c1-9(2)6(12)10-8(14)11(7(9)13)4-5-17(3,15)16/h4-5H2,1-3H3,(H,10,12,14)
InChIKeyOALMHKZBIUQBGF-UHFFFAOYSA-N
XLogP-0.86
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.86
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-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione (CID 112599608) is 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OALMHKZBIUQBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-9(2)6(12)10-8(14)11(7(9)13)4-5-17(3,15)16/h4-5H2,1-3H3,(H,10,12,14).
What are the key properties of 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione?
5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 262.29 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112599608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).