2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one

C14H17NOS — CID 11379632

IUPAC2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CSc1ccccc1
InChIInChI=1S/C14H17NOS/c16-14-11-6-8-15(9-7-11)13(14)10-17-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKeyJDTQTRMWTSUNMP-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.44
Rot. Bonds3

About 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 11379632) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID11379632
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CSc1ccccc1
InChIInChI=1S/C14H17NOS/c16-14-11-6-8-15(9-7-11)13(14)10-17-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKeyJDTQTRMWTSUNMP-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 11379632) is 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CSc1ccccc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is JDTQTRMWTSUNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c16-14-11-6-8-15(9-7-11)13(14)10-17-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2.
What are the key properties of 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 247.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 11379632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).