4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde

C13H12OS — CID 143604999

IUPAC4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde
SMILESCc1ccc(Cc2cscc2C=O)cc1
InChIInChI=1S/C13H12OS/c1-10-2-4-11(5-3-10)6-12-8-15-9-13(12)7-14/h2-5,7-9H,6H2,1H3
InChIKeyJJFSSLRUDZSFBH-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.46
Rot. Bonds3

About 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde

4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde (PubChem CID 143604999) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde
PubChem CID143604999
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde
SMILESCc1ccc(Cc2cscc2C=O)cc1
InChIInChI=1S/C13H12OS/c1-10-2-4-11(5-3-10)6-12-8-15-9-13(12)7-14/h2-5,7-9H,6H2,1H3
InChIKeyJJFSSLRUDZSFBH-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde?
The IUPAC name of 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde (CID 143604999) is 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde?
The canonical SMILES for 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde is Cc1ccc(Cc2cscc2C=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde?
The InChIKey is JJFSSLRUDZSFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-10-2-4-11(5-3-10)6-12-8-15-9-13(12)7-14/h2-5,7-9H,6H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde?
4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde has a molecular weight of 216.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]thiophene-3-carbaldehyde is sourced from PubChem (CID 143604999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).