1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one

C10H18N2O3S — CID 79968625

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H18N2O3S/c1-16(14,15)7-2-10(13)9-8-11-3-5-12(9)6-4-11/h9H,2-8H2,1H3
InChIKeyQYAWTDBGDTUOOX-UHFFFAOYSA-N
MW246.33 g/mol
LogP-1.01
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one (PubChem CID 79968625) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one
PubChem CID79968625
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C10H18N2O3S/c1-16(14,15)7-2-10(13)9-8-11-3-5-12(9)6-4-11/h9H,2-8H2,1H3
InChIKeyQYAWTDBGDTUOOX-UHFFFAOYSA-N
XLogP-1.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one (CID 79968625) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is QYAWTDBGDTUOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16(14,15)7-2-10(13)9-8-11-3-5-12(9)6-4-11/h9H,2-8H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 246.33 g/mol, XLogP of -1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 79968625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).