3-methylsulfanylbenzaldehyde

C8H8OS — CID 12721171

IUPAC3-methylsulfanylbenzaldehyde
SMILESCSc1cccc(C=O)c1
InChIInChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKeyXJNCVVVHUWTVCB-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.22
Rot. Bonds2

About 3-methylsulfanylbenzaldehyde

3-methylsulfanylbenzaldehyde (PubChem CID 12721171) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-methylsulfanylbenzaldehyde
PubChem CID12721171
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name3-methylsulfanylbenzaldehyde
SMILESCSc1cccc(C=O)c1
InChIInChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKeyXJNCVVVHUWTVCB-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 3-methylsulfanylbenzaldehyde?
The IUPAC name of 3-methylsulfanylbenzaldehyde (CID 12721171) is 3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3-methylsulfanylbenzaldehyde?
The canonical SMILES for 3-methylsulfanylbenzaldehyde is CSc1cccc(C=O)c1.
What is the InChIKey of 3-methylsulfanylbenzaldehyde?
The InChIKey is XJNCVVVHUWTVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3.
What are the key properties of 3-methylsulfanylbenzaldehyde?
3-methylsulfanylbenzaldehyde has a molecular weight of 152.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 12721171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).