9-thia-3,7-diazabicyclo[3.3.1]nonane

C6H12N2S — CID 118210116

IUPAC9-thia-3,7-diazabicyclo[3.3.1]nonane
SMILESC1NCC2CNCC1S2
InChIInChI=1S/C6H12N2S/c1-5-2-8-4-6(9-5)3-7-1/h5-8H,1-4H2
InChIKeyGVIGBOQEIOSNIM-UHFFFAOYSA-N
MW144.24 g/mol
LogP-0.34
Rot. Bonds

About 9-thia-3,7-diazabicyclo[3.3.1]nonane

9-thia-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 118210116) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 9-thia-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-thia-3,7-diazabicyclo[3.3.1]nonane
PubChem CID118210116
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name9-thia-3,7-diazabicyclo[3.3.1]nonane
SMILESC1NCC2CNCC1S2
InChIInChI=1S/C6H12N2S/c1-5-2-8-4-6(9-5)3-7-1/h5-8H,1-4H2
InChIKeyGVIGBOQEIOSNIM-UHFFFAOYSA-N
XLogP-0.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-thia-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 9-thia-3,7-diazabicyclo[3.3.1]nonane (CID 118210116) is 9-thia-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-thia-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9-thia-3,7-diazabicyclo[3.3.1]nonane is C1NCC2CNCC1S2.
What is the InChIKey of 9-thia-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is GVIGBOQEIOSNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-5-2-8-4-6(9-5)3-7-1/h5-8H,1-4H2.
What are the key properties of 9-thia-3,7-diazabicyclo[3.3.1]nonane?
9-thia-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 144.24 g/mol, XLogP of -0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 118210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).