3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane

C12H22N2S — CID 107133226

IUPAC3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESC1CC(CN2CCC3CCC(C2)N3)CS1
InChIInChI=1S/C12H22N2S/c1-2-12-8-14(5-3-11(1)13-12)7-10-4-6-15-9-10/h10-13H,1-9H2
InChIKeySHXUNTUVIQCHBC-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.57
Rot. Bonds2

About 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane

3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 107133226) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID107133226
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESC1CC(CN2CCC3CCC(C2)N3)CS1
InChIInChI=1S/C12H22N2S/c1-2-12-8-14(5-3-11(1)13-12)7-10-4-6-15-9-10/h10-13H,1-9H2
InChIKeySHXUNTUVIQCHBC-UHFFFAOYSA-N
XLogP1.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane (CID 107133226) is 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane is C1CC(CN2CCC3CCC(C2)N3)CS1.
What is the InChIKey of 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is SHXUNTUVIQCHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-12-8-14(5-3-11(1)13-12)7-10-4-6-15-9-10/h10-13H,1-9H2.
What are the key properties of 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 226.39 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 107133226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).