3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde

C13H12OS — CID 172650104

IUPAC3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde
SMILESCc1cc(C=O)cc(-c2cc(C)cs2)c1
InChIInChI=1S/C13H12OS/c1-9-3-11(7-14)6-12(4-9)13-5-10(2)8-15-13/h3-8H,1-2H3
InChIKeyZBVCABHASDLCAM-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.84
Rot. Bonds2

About 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde

3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde (PubChem CID 172650104) has the molecular formula C13H12OS and a molecular weight of 216.30 g/mol. Its IUPAC name is 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde
PubChem CID172650104
Molecular FormulaC13H12OS
Molecular Weight216.30 g/mol
Exact Mass216.06
IUPAC Name3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde
SMILESCc1cc(C=O)cc(-c2cc(C)cs2)c1
InChIInChI=1S/C13H12OS/c1-9-3-11(7-14)6-12(4-9)13-5-10(2)8-15-13/h3-8H,1-2H3
InChIKeyZBVCABHASDLCAM-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde 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 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde?
The IUPAC name of 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde (CID 172650104) is 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde.
What is the SMILES notation for 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde?
The canonical SMILES for 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde is Cc1cc(C=O)cc(-c2cc(C)cs2)c1.
What is the InChIKey of 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde?
The InChIKey is ZBVCABHASDLCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-9-3-11(7-14)6-12(4-9)13-5-10(2)8-15-13/h3-8H,1-2H3.
What are the key properties of 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde?
3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde has a molecular weight of 216.30 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylthiophen-2-yl)benzaldehyde is sourced from PubChem (CID 172650104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).