3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde

C18H14OS2 — CID 19744505

IUPAC3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C18H14OS2/c19-11-14-3-2-6-18(10-14)21-12-15-4-1-5-16(9-15)17-7-8-20-13-17/h1-11,13H,12H2
InChIKeyLQOIHONIQJVZKH-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.52
Rot. Bonds5

About 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde

3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde (PubChem CID 19744505) has the molecular formula C18H14OS2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde
PubChem CID19744505
Molecular FormulaC18H14OS2
Molecular Weight310.44 g/mol
Exact Mass310.05
IUPAC Name3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C18H14OS2/c19-11-14-3-2-6-18(10-14)21-12-15-4-1-5-16(9-15)17-7-8-20-13-17/h1-11,13H,12H2
InChIKeyLQOIHONIQJVZKH-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde (CID 19744505) is 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde is O=Cc1cccc(SCc2cccc(-c3ccsc3)c2)c1.
What is the InChIKey of 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde?
The InChIKey is LQOIHONIQJVZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS2/c19-11-14-3-2-6-18(10-14)21-12-15-4-1-5-16(9-15)17-7-8-20-13-17/h1-11,13H,12H2.
What are the key properties of 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde?
3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde has a molecular weight of 310.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-thiophen-3-ylphenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 19744505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).