4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde

C15H16OS — CID 118639130

IUPAC4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde
SMILESCCc1cccc(Cc2cc(C=O)sc2C)c1
InChIInChI=1S/C15H16OS/c1-3-12-5-4-6-13(7-12)8-14-9-15(10-16)17-11(14)2/h4-7,9-10H,3,8H2,1-2H3
InChIKeyFKKXQTKBXQFASU-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.02
Rot. Bonds4

About 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde

4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde (PubChem CID 118639130) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde
PubChem CID118639130
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde
SMILESCCc1cccc(Cc2cc(C=O)sc2C)c1
InChIInChI=1S/C15H16OS/c1-3-12-5-4-6-13(7-12)8-14-9-15(10-16)17-11(14)2/h4-7,9-10H,3,8H2,1-2H3
InChIKeyFKKXQTKBXQFASU-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.02
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 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde (CID 118639130) is 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde is CCc1cccc(Cc2cc(C=O)sc2C)c1.
What is the InChIKey of 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is FKKXQTKBXQFASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-3-12-5-4-6-13(7-12)8-14-9-15(10-16)17-11(14)2/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde?
4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 244.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylphenyl)methyl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 118639130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).