[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone

C12H16NOS+ — CID 6921141

IUPAC[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1C[NH+]2CCC1CC2
InChIInChI=1S/C12H15NOS/c14-12(11-2-1-7-15-11)10-8-13-5-3-9(10)4-6-13/h1-2,7,9-10H,3-6,8H2/p+1/t10-/m1/s1
InChIKeyVESNHJVTIDAWND-SNVBAGLBSA-O
MW222.33 g/mol
LogP0.86
Rot. Bonds2

About [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone

[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone (PubChem CID 6921141) has the molecular formula C12H16NOS+ and a molecular weight of 222.33 g/mol. Its IUPAC name is [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
PubChem CID6921141
Molecular FormulaC12H16NOS+
Molecular Weight222.33 g/mol
Exact Mass222.09
IUPAC Name[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1C[NH+]2CCC1CC2
InChIInChI=1S/C12H15NOS/c14-12(11-2-1-7-15-11)10-8-13-5-3-9(10)4-6-13/h1-2,7,9-10H,3-6,8H2/p+1/t10-/m1/s1
InChIKeyVESNHJVTIDAWND-SNVBAGLBSA-O
XLogP0.86
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752677
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
(2-aminocyclopentyl)-thiophen-2-ylmethanone
CID 116580321
1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
CID 4249590
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide
CID 17368352
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-thiophen-2-ylmethanone
CID 175855231
azetidin-3-yl(thiophen-2-yl)methanone
CID 58080702
[(2S)-pyrrolidin-2-yl]-thiophen-2-ylmethanone
CID 42076584
pyrrolidin-3-yl(thiophen-2-yl)methanone
CID 68933269
(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
CID 64740221
azepan-2-yl(thiophen-2-yl)methanone
CID 116582716
N-formylthiophene-2-carboxamide
CID 2771336

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone (CID 6921141) is [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1C[NH+]2CCC1CC2.
What is the InChIKey of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
The InChIKey is VESNHJVTIDAWND-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H15NOS/c14-12(11-2-1-7-15-11)10-8-13-5-3-9(10)4-6-13/h1-2,7,9-10H,3-6,8H2/p+1/t10-/m1/s1.
What are the key properties of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone has a molecular weight of 222.33 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 6921141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).