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

C16H20NOS2+ — CID 4249590

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
SMILESOC(c1cccs1)(c1cccs1)C1C[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
InChIKeyCTYCSOSPTSAGHP-UHFFFAOYSA-O
MW306.48 g/mol
LogP1.97
Rot. Bonds3

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

1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol (PubChem CID 4249590) has the molecular formula C16H20NOS2+ and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
PubChem CID4249590
Molecular FormulaC16H20NOS2+
Molecular Weight306.48 g/mol
Exact Mass306.10
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
SMILESOC(c1cccs1)(c1cccs1)C1C[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
InChIKeyCTYCSOSPTSAGHP-UHFFFAOYSA-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

Analyze 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol
CID 6920057
(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
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
(1S)-1-amino-2-methyl-1-thiophen-2-ylpropan-1-ol
CID 66989083
N-(2-thiophen-2-ylpropan-2-yl)cyclopentanamine
CID 131153680

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol (CID 4249590) is 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol is OC(c1cccs1)(c1cccs1)C1C[NH+]2CCC1CC2.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
The InChIKey is CTYCSOSPTSAGHP-UHFFFAOYSA-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.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol 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 1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol is sourced from PubChem (CID 4249590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).