2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one

C13H15NOS — CID 15483131

IUPAC2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1Sc1ccccc1
InChIInChI=1S/C13H15NOS/c15-12-10-6-8-14(9-7-10)13(12)16-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2
InChIKeyLCBOGRWXFLZDIC-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.40
Rot. Bonds2

About 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one

2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 15483131) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID15483131
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1Sc1ccccc1
InChIInChI=1S/C13H15NOS/c15-12-10-6-8-14(9-7-10)13(12)16-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2
InChIKeyLCBOGRWXFLZDIC-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one (CID 15483131) is 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is LCBOGRWXFLZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c15-12-10-6-8-14(9-7-10)13(12)16-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2.
What are the key properties of 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one?
2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 233.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 15483131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).