5-(3-ethoxyphenyl)dibenzothiophen-5-ium

C20H17OS+ — CID 144723527

IUPAC5-(3-ethoxyphenyl)dibenzothiophen-5-ium
SMILESCCOc1cccc(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C20H17OS/c1-2-21-15-8-7-9-16(14-15)22-19-12-5-3-10-17(19)18-11-4-6-13-20(18)22/h3-14H,2H2,1H3/q+1
InChIKeyJIEBZOWOARWACB-UHFFFAOYSA-N
MW305.42 g/mol
LogP6.13
Rot. Bonds3

About 5-(3-ethoxyphenyl)dibenzothiophen-5-ium

5-(3-ethoxyphenyl)dibenzothiophen-5-ium (PubChem CID 144723527) has the molecular formula C20H17OS+ and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)dibenzothiophen-5-ium
PubChem CID144723527
Molecular FormulaC20H17OS+
Molecular Weight305.42 g/mol
Exact Mass305.10
IUPAC Name5-(3-ethoxyphenyl)dibenzothiophen-5-ium
SMILESCCOc1cccc(-[s+]2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C20H17OS/c1-2-21-15-8-7-9-16(14-15)22-19-12-5-3-10-17(19)18-11-4-6-13-20(18)22/h3-14H,2H2,1H3/q+1
InChIKeyJIEBZOWOARWACB-UHFFFAOYSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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sodium 3-ethoxybenzenesulfinate
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3-ethoxy-N,N-bis(3-ethoxyphenyl)aniline
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1-bromo-3-ethoxybenzene;ethane
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1-buta-1,3-dien-2-yl-3-ethoxybenzene
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2-ethoxynaphthalene
CID 118978197
1-ethoxy-3-(2-methylprop-1-enyl)benzene
CID 139695062
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CID 79885244

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)dibenzothiophen-5-ium?
The IUPAC name of 5-(3-ethoxyphenyl)dibenzothiophen-5-ium (CID 144723527) is 5-(3-ethoxyphenyl)dibenzothiophen-5-ium.
What is the SMILES notation for 5-(3-ethoxyphenyl)dibenzothiophen-5-ium?
The canonical SMILES for 5-(3-ethoxyphenyl)dibenzothiophen-5-ium is CCOc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)dibenzothiophen-5-ium?
The InChIKey is JIEBZOWOARWACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OS/c1-2-21-15-8-7-9-16(14-15)22-19-12-5-3-10-17(19)18-11-4-6-13-20(18)22/h3-14H,2H2,1H3/q+1.
What are the key properties of 5-(3-ethoxyphenyl)dibenzothiophen-5-ium?
5-(3-ethoxyphenyl)dibenzothiophen-5-ium has a molecular weight of 305.42 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)dibenzothiophen-5-ium is sourced from PubChem (CID 144723527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).