[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol

C16H20NOS2+ — CID 6920057

IUPAC[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol
SMILESOC(c1cccs1)(c1cccs1)[C@H]1C[NH+]2CCC1CC2
InChIInChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2/p+1/t13-/m0/s1
InChIKeyCTYCSOSPTSAGHP-ZDUSSCGKSA-O
MW306.48 g/mol
LogP1.97
Rot. Bonds3

About [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol

[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol (PubChem CID 6920057) has the molecular formula C16H20NOS2+ and a molecular weight of 306.48 g/mol. Its IUPAC name is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol.

Molecular Properties

Compound Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol
PubChem CID6920057
Molecular FormulaC16H20NOS2+
Molecular Weight306.48 g/mol
Exact Mass306.10
IUPAC Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol
SMILESOC(c1cccs1)(c1cccs1)[C@H]1C[NH+]2CCC1CC2
InChIInChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2/p+1/t13-/m0/s1
InChIKeyCTYCSOSPTSAGHP-ZDUSSCGKSA-O
XLogP1.97
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
CID 4249590
(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol
CID 24833944
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol
CID 1387985
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 6921141
1-(4-methylcyclohexyl)-1-thiophen-2-ylethanol
CID 64749351
1-cyclopropyl-2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 82116962
1-(methylamino)-1-thiophen-2-ylpropan-1-ol
CID 23070248
[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 158182111
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
(1S)-1-amino-2-methyl-1-thiophen-2-ylpropan-1-ol
CID 66989083
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
N-(2-thiophen-2-ylpropan-2-yl)cyclopentanamine
CID 131153680

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol?
The IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol (CID 6920057) is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol.
What is the SMILES notation for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol?
The canonical SMILES for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol is OC(c1cccs1)(c1cccs1)[C@H]1C[NH+]2CCC1CC2.
What is the InChIKey of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol?
The InChIKey is CTYCSOSPTSAGHP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2/p+1/t13-/m0/s1.
What are the key properties of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol?
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol has a molecular weight of 306.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol is sourced from PubChem (CID 6920057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).