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

C10H20N2O3S — CID 79968402

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCC(O)C1CN2CCN1CC2
InChIInChI=1S/C10H20N2O3S/c1-16(14,15)7-2-10(13)9-8-11-3-5-12(9)6-4-11/h9-10,13H,2-8H2,1H3
InChIKeyWOSHECVNXWTXSI-UHFFFAOYSA-N
MW248.35 g/mol
LogP-1.22
Rot. Bonds4

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

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol (PubChem CID 79968402) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol
PubChem CID79968402
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCC(O)C1CN2CCN1CC2
InChIInChI=1S/C10H20N2O3S/c1-16(14,15)7-2-10(13)9-8-11-3-5-12(9)6-4-11/h9-10,13H,2-8H2,1H3
InChIKeyWOSHECVNXWTXSI-UHFFFAOYSA-N
XLogP-1.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
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-ol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol (CID 79968402) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol 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-ol?
The InChIKey is WOSHECVNXWTXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-16(14,15)7-2-10(13)9-8-11-3-5-12(9)6-4-11/h9-10,13H,2-8H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol has a molecular weight of 248.35 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 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-ol is sourced from PubChem (CID 79968402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).