4-dibenzothiophen-2-ylbutanal

C16H14OS — CID 89173289

IUPAC4-dibenzothiophen-2-ylbutanal
SMILESO=CCCCc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C16H14OS/c17-10-4-3-5-12-8-9-16-14(11-12)13-6-1-2-7-15(13)18-16/h1-2,6-11H,3-5H2
InChIKeyFSUHFMGBPGWHNX-UHFFFAOYSA-N
MW254.35 g/mol
LogP4.58
Rot. Bonds4

About 4-dibenzothiophen-2-ylbutanal

4-dibenzothiophen-2-ylbutanal (PubChem CID 89173289) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-dibenzothiophen-2-ylbutanal.

Molecular Properties

Compound Name4-dibenzothiophen-2-ylbutanal
PubChem CID89173289
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name4-dibenzothiophen-2-ylbutanal
SMILESO=CCCCc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C16H14OS/c17-10-4-3-5-12-8-9-16-14(11-12)13-6-1-2-7-15(13)18-16/h1-2,6-11H,3-5H2
InChIKeyFSUHFMGBPGWHNX-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-ylbutanal?
The IUPAC name of 4-dibenzothiophen-2-ylbutanal (CID 89173289) is 4-dibenzothiophen-2-ylbutanal.
What is the SMILES notation for 4-dibenzothiophen-2-ylbutanal?
The canonical SMILES for 4-dibenzothiophen-2-ylbutanal is O=CCCCc1ccc2sc3ccccc3c2c1.
What is the InChIKey of 4-dibenzothiophen-2-ylbutanal?
The InChIKey is FSUHFMGBPGWHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c17-10-4-3-5-12-8-9-16-14(11-12)13-6-1-2-7-15(13)18-16/h1-2,6-11H,3-5H2.
What are the key properties of 4-dibenzothiophen-2-ylbutanal?
4-dibenzothiophen-2-ylbutanal has a molecular weight of 254.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-ylbutanal is sourced from PubChem (CID 89173289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).