2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane

C7H14N2OS — CID 130664241

IUPAC2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane
SMILESCS(=O)N1CC2CCC1CN2
InChIInChI=1S/C7H14N2OS/c1-11(10)9-5-6-2-3-7(9)4-8-6/h6-8H,2-5H2,1H3
InChIKeyKMOMUDDVBFFUHV-UHFFFAOYSA-N
MW174.27 g/mol
LogP-0.28
Rot. Bonds1

About 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane

2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane (PubChem CID 130664241) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane
PubChem CID130664241
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane
SMILESCS(=O)N1CC2CCC1CN2
InChIInChI=1S/C7H14N2OS/c1-11(10)9-5-6-2-3-7(9)4-8-6/h6-8H,2-5H2,1H3
InChIKeyKMOMUDDVBFFUHV-UHFFFAOYSA-N
XLogP-0.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane (CID 130664241) is 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane is CS(=O)N1CC2CCC1CN2.
What is the InChIKey of 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is KMOMUDDVBFFUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-11(10)9-5-6-2-3-7(9)4-8-6/h6-8H,2-5H2,1H3.
What are the key properties of 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane?
2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 174.27 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 130664241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).