(3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane

C13H16FNS — CID 58409071

IUPAC(3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
SMILESFc1cccc(S[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C13H16FNS/c14-11-2-1-3-12(8-11)16-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2/t13-/m0/s1
InChIKeyCTOBYZFCYNHUMY-ZDUSSCGKSA-N
MW237.34 g/mol
LogP3.01
Rot. Bonds2

About (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane

(3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane (PubChem CID 58409071) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
PubChem CID58409071
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name(3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
SMILESFc1cccc(S[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C13H16FNS/c14-11-2-1-3-12(8-11)16-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2/t13-/m0/s1
InChIKeyCTOBYZFCYNHUMY-ZDUSSCGKSA-N
XLogP3.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane (CID 58409071) is (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane is Fc1cccc(S[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The InChIKey is CTOBYZFCYNHUMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FNS/c14-11-2-1-3-12(8-11)16-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2/t13-/m0/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
(3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane has a molecular weight of 237.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58409071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).