4-methoxy-3-methylsulfanylbenzaldehyde

C9H10O2S — CID 14361743

IUPAC4-methoxy-3-methylsulfanylbenzaldehyde
SMILESCOc1ccc(C=O)cc1SC
InChIInChI=1S/C9H10O2S/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKeyJGKMHMMBGAAACW-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.23
Rot. Bonds3

About 4-methoxy-3-methylsulfanylbenzaldehyde

4-methoxy-3-methylsulfanylbenzaldehyde (PubChem CID 14361743) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 4-methoxy-3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-methylsulfanylbenzaldehyde
PubChem CID14361743
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name4-methoxy-3-methylsulfanylbenzaldehyde
SMILESCOc1ccc(C=O)cc1SC
InChIInChI=1S/C9H10O2S/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKeyJGKMHMMBGAAACW-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-methylsulfanylbenzaldehyde 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-methoxy-3-methylsulfanylbenzaldehyde?
The IUPAC name of 4-methoxy-3-methylsulfanylbenzaldehyde (CID 14361743) is 4-methoxy-3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-methoxy-3-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-methoxy-3-methylsulfanylbenzaldehyde is COc1ccc(C=O)cc1SC.
What is the InChIKey of 4-methoxy-3-methylsulfanylbenzaldehyde?
The InChIKey is JGKMHMMBGAAACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3.
What are the key properties of 4-methoxy-3-methylsulfanylbenzaldehyde?
4-methoxy-3-methylsulfanylbenzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 14361743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).