3,5-difluoro-4-methylsulfanylbenzaldehyde

C8H6F2OS — CID 22746682

IUPAC3,5-difluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1c(F)cc(C=O)cc1F
InChIInChI=1S/C8H6F2OS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKeyPGMIRFQOAYOMFF-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.50
Rot. Bonds2

About 3,5-difluoro-4-methylsulfanylbenzaldehyde

3,5-difluoro-4-methylsulfanylbenzaldehyde (PubChem CID 22746682) has the molecular formula C8H6F2OS and a molecular weight of 188.20 g/mol. Its IUPAC name is 3,5-difluoro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-methylsulfanylbenzaldehyde
PubChem CID22746682
Molecular FormulaC8H6F2OS
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name3,5-difluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1c(F)cc(C=O)cc1F
InChIInChI=1S/C8H6F2OS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKeyPGMIRFQOAYOMFF-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-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 3,5-difluoro-4-methylsulfanylbenzaldehyde?
The IUPAC name of 3,5-difluoro-4-methylsulfanylbenzaldehyde (CID 22746682) is 3,5-difluoro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-methylsulfanylbenzaldehyde is CSc1c(F)cc(C=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-methylsulfanylbenzaldehyde?
The InChIKey is PGMIRFQOAYOMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2OS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3.
What are the key properties of 3,5-difluoro-4-methylsulfanylbenzaldehyde?
3,5-difluoro-4-methylsulfanylbenzaldehyde has a molecular weight of 188.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 22746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).