(2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane

C13H16FNS — CID 143843686

IUPAC(2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane
SMILESFC1C2CCN(CC2)[C@H]1Sc1ccccc1
InChIInChI=1S/C13H16FNS/c14-12-10-6-8-15(9-7-10)13(12)16-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2/t12?,13-/m0/s1
InChIKeyGVUNJXDTTXJCAE-ABLWVSNPSA-N
MW237.34 g/mol
LogP3.17
Rot. Bonds2

About (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane

(2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane (PubChem CID 143843686) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane
PubChem CID143843686
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name(2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane
SMILESFC1C2CCN(CC2)[C@H]1Sc1ccccc1
InChIInChI=1S/C13H16FNS/c14-12-10-6-8-15(9-7-10)13(12)16-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2/t12?,13-/m0/s1
InChIKeyGVUNJXDTTXJCAE-ABLWVSNPSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-phenylsulfanylmethyl)-piperidine
CID 15147193
3-(4-Bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
CID 10685462
3-(3-Bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
CID 10494278
3-(2-Bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
CID 10565960
3,5-Dimethyl-1-(3-phenylsulfanylpropyl)piperidine
CID 11836238
1-(3-Phenylsulfanylpropyl)piperidine
CID 437348
1-(Cyclopropylmethyl)-4-[(4-fluorophenyl)sulfanylmethyl]piperidine
CID 10401389
4-(4-Fluorophenyl)sulfanyl-1-methylpiperidine
CID 12432698
4-[(2-Fluorophenyl)thio]-1-methylpiperidine
CID 13825029
3-[4-(Trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane
CID 19785482
3-[2-(Trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane
CID 19785511
1-[5-(4-Fluorophenyl)sulfanylpentyl]piperidine
CID 53675828

Frequently Asked Questions

What is the IUPAC name of (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane (CID 143843686) is (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane is FC1C2CCN(CC2)[C@H]1Sc1ccccc1.
What is the InChIKey of (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane?
The InChIKey is GVUNJXDTTXJCAE-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H16FNS/c14-12-10-6-8-15(9-7-10)13(12)16-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2/t12?,13-/m0/s1.
What are the key properties of (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane?
(2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane has a molecular weight of 237.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-fluoro-2-phenylsulfanyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 143843686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).