(1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane

C13H12FNS — CID 44561288

IUPAC(1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc2sc([C@]34CNC[C@H]3C4)cc2c1
InChIInChI=1S/C13H12FNS/c14-10-1-2-11-8(3-10)4-12(16-11)13-5-9(13)6-15-7-13/h1-4,9,15H,5-7H2/t9-,13-/m1/s1
InChIKeyCFWHOTMOLFXUOB-NOZJJQNGSA-N
MW233.31 g/mol
LogP2.90
Rot. Bonds1

About (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane

(1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 44561288) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID44561288
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name(1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc2sc([C@]34CNC[C@H]3C4)cc2c1
InChIInChI=1S/C13H12FNS/c14-10-1-2-11-8(3-10)4-12(16-11)13-5-9(13)6-15-7-13/h1-4,9,15H,5-7H2/t9-,13-/m1/s1
InChIKeyCFWHOTMOLFXUOB-NOZJJQNGSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane (CID 44561288) is (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane is Fc1ccc2sc([C@]34CNC[C@H]3C4)cc2c1.
What is the InChIKey of (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is CFWHOTMOLFXUOB-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H12FNS/c14-10-1-2-11-8(3-10)4-12(16-11)13-5-9(13)6-15-7-13/h1-4,9,15H,5-7H2/t9-,13-/m1/s1.
What are the key properties of (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
(1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 233.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(5-fluoro-1-benzothiophen-2-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 44561288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).