1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol

C11H16N2OS — CID 79969742

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol
SMILESOC(c1ccsc1)C1CN2CCN1CC2
InChIInChI=1S/C11H16N2OS/c14-11(9-1-6-15-8-9)10-7-12-2-4-13(10)5-3-12/h1,6,8,10-11,14H,2-5,7H2
InChIKeyGKQBOZBKULEGTL-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.78
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol

1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol (PubChem CID 79969742) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol
PubChem CID79969742
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol
SMILESOC(c1ccsc1)C1CN2CCN1CC2
InChIInChI=1S/C11H16N2OS/c14-11(9-1-6-15-8-9)10-7-12-2-4-13(10)5-3-12/h1,6,8,10-11,14H,2-5,7H2
InChIKeyGKQBOZBKULEGTL-UHFFFAOYSA-N
XLogP0.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol (CID 79969742) is 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol is OC(c1ccsc1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol?
The InChIKey is GKQBOZBKULEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c14-11(9-1-6-15-8-9)10-7-12-2-4-13(10)5-3-12/h1,6,8,10-11,14H,2-5,7H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol has a molecular weight of 224.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl(thiophen-3-yl)methanol is sourced from PubChem (CID 79969742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).