3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane

C21H20ClNS — CID 6441385

IUPAC3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane
SMILESClc1ccc2c(c1)/C(=C/C1CN3CCC1CC3)c1ccccc1S2
InChIInChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+
InChIKeyFCXKKBQJIUTOHH-WOJGMQOQSA-N
MW353.92 g/mol
LogP5.58
Rot. Bonds1

About 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane

3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 6441385) has the molecular formula C21H20ClNS and a molecular weight of 353.92 g/mol. Its IUPAC name is 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID6441385
Molecular FormulaC21H20ClNS
Molecular Weight353.92 g/mol
Exact Mass353.10
IUPAC Name3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane
SMILESClc1ccc2c(c1)/C(=C/C1CN3CCC1CC3)c1ccccc1S2
InChIInChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+
InChIKeyFCXKKBQJIUTOHH-WOJGMQOQSA-N
XLogP5.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane (CID 6441385) is 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane is Clc1ccc2c(c1)/C(=C/C1CN3CCC1CC3)c1ccccc1S2.
What is the InChIKey of 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is FCXKKBQJIUTOHH-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+.
What are the key properties of 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane?
3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 353.92 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 6441385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).