1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione

C12H20N2O5S — CID 21307395

IUPAC1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)CC(=O)N(CCCCCCS(C)(=O)=O)C1=O
InChIInChI=1S/C12H20N2O5S/c1-13-10(15)9-11(16)14(12(13)17)7-5-3-4-6-8-20(2,18)19/h3-9H2,1-2H3
InChIKeyCJAWUGWPXWSMCU-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.40
Rot. Bonds7

About 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione

1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21307395) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione
PubChem CID21307395
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)CC(=O)N(CCCCCCS(C)(=O)=O)C1=O
InChIInChI=1S/C12H20N2O5S/c1-13-10(15)9-11(16)14(12(13)17)7-5-3-4-6-8-20(2,18)19/h3-9H2,1-2H3
InChIKeyCJAWUGWPXWSMCU-UHFFFAOYSA-N
XLogP0.40
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione (CID 21307395) is 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)CC(=O)N(CCCCCCS(C)(=O)=O)C1=O.
What is the InChIKey of 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CJAWUGWPXWSMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-13-10(15)9-11(16)14(12(13)17)7-5-3-4-6-8-20(2,18)19/h3-9H2,1-2H3.
What are the key properties of 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione?
1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 304.37 g/mol, XLogP of 0.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-methylsulfonylhexyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21307395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).