3-ethylsulfanyl-1-azabicyclo[2.2.2]octane

C9H17NS — CID 22416845

IUPAC3-ethylsulfanyl-1-azabicyclo[2.2.2]octane
SMILESCCSC1CN2CCC1CC2
InChIInChI=1S/C9H17NS/c1-2-11-9-7-10-5-3-8(9)4-6-10/h8-9H,2-7H2,1H3
InChIKeyDIULQPFZVPRFLL-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.83
Rot. Bonds2

About 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane

3-ethylsulfanyl-1-azabicyclo[2.2.2]octane (PubChem CID 22416845) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-ethylsulfanyl-1-azabicyclo[2.2.2]octane
PubChem CID22416845
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-ethylsulfanyl-1-azabicyclo[2.2.2]octane
SMILESCCSC1CN2CCC1CC2
InChIInChI=1S/C9H17NS/c1-2-11-9-7-10-5-3-8(9)4-6-10/h8-9H,2-7H2,1H3
InChIKeyDIULQPFZVPRFLL-UHFFFAOYSA-N
XLogP1.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane (CID 22416845) is 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane is CCSC1CN2CCC1CC2.
What is the InChIKey of 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane?
The InChIKey is DIULQPFZVPRFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-11-9-7-10-5-3-8(9)4-6-10/h8-9H,2-7H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane?
3-ethylsulfanyl-1-azabicyclo[2.2.2]octane has a molecular weight of 171.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 22416845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).