3-thia-8-azabicyclo[3.2.1]octane

C6H11NS — CID 102218589

IUPAC3-thia-8-azabicyclo[3.2.1]octane
SMILESC1CC2CSCC1N2
InChIInChI=1S/C6H11NS/c1-2-6-4-8-3-5(1)7-6/h5-7H,1-4H2
InChIKeyKKFWTILQWZEETO-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.85
Rot. Bonds

About 3-thia-8-azabicyclo[3.2.1]octane

3-thia-8-azabicyclo[3.2.1]octane (PubChem CID 102218589) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-thia-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-thia-8-azabicyclo[3.2.1]octane
PubChem CID102218589
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-thia-8-azabicyclo[3.2.1]octane
SMILESC1CC2CSCC1N2
InChIInChI=1S/C6H11NS/c1-2-6-4-8-3-5(1)7-6/h5-7H,1-4H2
InChIKeyKKFWTILQWZEETO-UHFFFAOYSA-N
XLogP0.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thia-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-thia-8-azabicyclo[3.2.1]octane (CID 102218589) is 3-thia-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-thia-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-thia-8-azabicyclo[3.2.1]octane is C1CC2CSCC1N2.
What is the InChIKey of 3-thia-8-azabicyclo[3.2.1]octane?
The InChIKey is KKFWTILQWZEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-2-6-4-8-3-5(1)7-6/h5-7H,1-4H2.
What are the key properties of 3-thia-8-azabicyclo[3.2.1]octane?
3-thia-8-azabicyclo[3.2.1]octane has a molecular weight of 129.23 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 102218589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).