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

C13H18NOS+ — CID 752677

IUPAC[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
SMILESC[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2
InChIInChI=1S/C13H18NOS/c1-14-6-4-10(5-7-14)11(9-14)13(15)12-3-2-8-16-12/h2-3,8,10-11H,4-7,9H2,1H3/q+1/t10?,11-,14?/m0/s1
InChIKeyMJQXIFHBVJHGQY-CVZZAPKMSA-N
MW236.36 g/mol
LogP2.42
Rot. Bonds2

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

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone (PubChem CID 752677) has the molecular formula C13H18NOS+ and a molecular weight of 236.36 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
PubChem CID752677
Molecular FormulaC13H18NOS+
Molecular Weight236.36 g/mol
Exact Mass236.11
IUPAC Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
SMILESC[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2
InChIInChI=1S/C13H18NOS/c1-14-6-4-10(5-7-14)11(9-14)13(15)12-3-2-8-16-12/h2-3,8,10-11H,4-7,9H2,1H3/q+1/t10?,11-,14?/m0/s1
InChIKeyMJQXIFHBVJHGQY-CVZZAPKMSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide
CID 17368352
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone
CID 5171625
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride
CID 163331429
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 6921141
(2-aminocyclopentyl)-thiophen-2-ylmethanone
CID 116580321
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-thiophen-2-ylmethanone
CID 175855231
(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
CID 64740221
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
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone (CID 752677) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone is C[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2.
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
The InChIKey is MJQXIFHBVJHGQY-CVZZAPKMSA-N. The full InChI is InChI=1S/C13H18NOS/c1-14-6-4-10(5-7-14)11(9-14)13(15)12-3-2-8-16-12/h2-3,8,10-11H,4-7,9H2,1H3/q+1/t10?,11-,14?/m0/s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone has a molecular weight of 236.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 752677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).