3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane

C10H20N2OS — CID 131015156

IUPAC3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCS(=O)CCN1CCC2CCC(C1)N2
InChIInChI=1S/C10H20N2OS/c1-14(13)7-6-12-5-4-9-2-3-10(8-12)11-9/h9-11H,2-8H2,1H3
InChIKeyQMIOVVBEEUJIGH-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.19
Rot. Bonds3

About 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane

3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 131015156) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID131015156
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCS(=O)CCN1CCC2CCC(C1)N2
InChIInChI=1S/C10H20N2OS/c1-14(13)7-6-12-5-4-9-2-3-10(8-12)11-9/h9-11H,2-8H2,1H3
InChIKeyQMIOVVBEEUJIGH-UHFFFAOYSA-N
XLogP0.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane (CID 131015156) is 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane is CS(=O)CCN1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is QMIOVVBEEUJIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-14(13)7-6-12-5-4-9-2-3-10(8-12)11-9/h9-11H,2-8H2,1H3.
What are the key properties of 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 216.35 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfinylethyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 131015156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).