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

C16H19NO2S2 — CID 24833944

IUPAC(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol
SMILES[O-][N+]12CCC(CC1)C(C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C16H19NO2S2/c18-16(14-3-1-9-20-14,15-4-2-10-21-15)13-11-17(19)7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2
InChIKeyXMKIOQXZVDPMAA-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.40
Rot. Bonds3

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

(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol (PubChem CID 24833944) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol.

Molecular Properties

Compound Name(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol
PubChem CID24833944
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol
SMILES[O-][N+]12CCC(CC1)C(C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C16H19NO2S2/c18-16(14-3-1-9-20-14,15-4-2-10-21-15)13-11-17(19)7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2
InChIKeyXMKIOQXZVDPMAA-UHFFFAOYSA-N
XLogP3.40
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-azoniabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
CID 4249590
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol
CID 6920057
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide
CID 11753939
[(3R)-1-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
1-(4-methylcyclohexyl)-1-thiophen-2-ylethanol
CID 64749351
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate
CID 11327814
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 44545235
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 11327813
[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 44545119

Frequently Asked Questions

What is the IUPAC name of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol?
The IUPAC name of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol (CID 24833944) is (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol.
What is the SMILES notation for (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol?
The canonical SMILES for (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol is [O-][N+]12CCC(CC1)C(C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol?
The InChIKey is XMKIOQXZVDPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c18-16(14-3-1-9-20-14,15-4-2-10-21-15)13-11-17(19)7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2.
What are the key properties of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol?
(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol has a molecular weight of 321.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)-dithiophen-2-ylmethanol is sourced from PubChem (CID 24833944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).