3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane

C15H21NOS — CID 19797265

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CSC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H21NOS/c1-17-14-4-2-12(3-5-14)11-18-15-10-16-8-6-13(15)7-9-16/h2-5,13,15H,6-11H2,1H3
InChIKeyRYXDZIZTWBPXJB-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.02
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane

3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19797265) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane
PubChem CID19797265
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CSC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H21NOS/c1-17-14-4-2-12(3-5-14)11-18-15-10-16-8-6-13(15)7-9-16/h2-5,13,15H,6-11H2,1H3
InChIKeyRYXDZIZTWBPXJB-UHFFFAOYSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane (CID 19797265) is 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane is COc1ccc(CSC2CN3CCC2CC3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is RYXDZIZTWBPXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-17-14-4-2-12(3-5-14)11-18-15-10-16-8-6-13(15)7-9-16/h2-5,13,15H,6-11H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane?
3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 263.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).