3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde

C20H19NO2S — CID 89187048

IUPAC3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde
SMILESCS(=O)C(C)(C)c1cc(-c2cccc(C=O)c2)c2ncccc2c1
InChIInChI=1S/C20H19NO2S/c1-20(2,24(3)23)17-11-16-8-5-9-21-19(16)18(12-17)15-7-4-6-14(10-15)13-22/h4-13H,1-3H3
InChIKeyYTUKNHXLAIGHKZ-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.33
Rot. Bonds4

About 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde

3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde (PubChem CID 89187048) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde.

Molecular Properties

Compound Name3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde
PubChem CID89187048
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde
SMILESCS(=O)C(C)(C)c1cc(-c2cccc(C=O)c2)c2ncccc2c1
InChIInChI=1S/C20H19NO2S/c1-20(2,24(3)23)17-11-16-8-5-9-21-19(16)18(12-17)15-7-4-6-14(10-15)13-22/h4-13H,1-3H3
InChIKeyYTUKNHXLAIGHKZ-UHFFFAOYSA-N
XLogP4.33
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.33
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-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde?
The IUPAC name of 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde (CID 89187048) is 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde.
What is the SMILES notation for 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde?
The canonical SMILES for 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde is CS(=O)C(C)(C)c1cc(-c2cccc(C=O)c2)c2ncccc2c1.
What is the InChIKey of 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde?
The InChIKey is YTUKNHXLAIGHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-20(2,24(3)23)17-11-16-8-5-9-21-19(16)18(12-17)15-7-4-6-14(10-15)13-22/h4-13H,1-3H3.
What are the key properties of 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde?
3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde has a molecular weight of 337.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]benzaldehyde is sourced from PubChem (CID 89187048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).