dibenzothiophene-4-carbaldehyde

C13H8OS — CID 641359

IUPACdibenzothiophene-4-carbaldehyde
SMILESO=Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C13H8OS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-8H
InChIKeyXESZAOMRYLSHOM-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.87
Rot. Bonds1

About dibenzothiophene-4-carbaldehyde

dibenzothiophene-4-carbaldehyde (PubChem CID 641359) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is dibenzothiophene-4-carbaldehyde.

Molecular Properties

Compound Namedibenzothiophene-4-carbaldehyde
PubChem CID641359
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Namedibenzothiophene-4-carbaldehyde
SMILESO=Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C13H8OS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-8H
InChIKeyXESZAOMRYLSHOM-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzothiophene-4-carbaldehyde?
The IUPAC name of dibenzothiophene-4-carbaldehyde (CID 641359) is dibenzothiophene-4-carbaldehyde.
What is the SMILES notation for dibenzothiophene-4-carbaldehyde?
The canonical SMILES for dibenzothiophene-4-carbaldehyde is O=Cc1cccc2c1sc1ccccc12.
What is the InChIKey of dibenzothiophene-4-carbaldehyde?
The InChIKey is XESZAOMRYLSHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-8H.
What are the key properties of dibenzothiophene-4-carbaldehyde?
dibenzothiophene-4-carbaldehyde has a molecular weight of 212.27 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene-4-carbaldehyde is sourced from PubChem (CID 641359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).