4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde

C8H6ClFOS — CID 164890843

IUPAC4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1c(C=O)ccc(Cl)c1F
InChIInChI=1S/C8H6ClFOS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-4H,1H3
InChIKeyABCPXGGSBCIWSK-UHFFFAOYSA-N
MW204.65 g/mol
LogP3.01
Rot. Bonds2

About 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde

4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde (PubChem CID 164890843) has the molecular formula C8H6ClFOS and a molecular weight of 204.65 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
PubChem CID164890843
Molecular FormulaC8H6ClFOS
Molecular Weight204.65 g/mol
Exact Mass203.98
IUPAC Name4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1c(C=O)ccc(Cl)c1F
InChIInChI=1S/C8H6ClFOS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-4H,1H3
InChIKeyABCPXGGSBCIWSK-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde
CID 171368183
2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
4-chloro-2-ethoxy-3-fluorobenzaldehyde
CID 163198085
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
2-chloro-3-fluoroterephthalaldehyde
CID 87294341
6-chloro-2-fluoro-3-methylsulfanylbenzaldehyde
CID 164891692
6-chloro-3-hydroxy-2-methylsulfanylbenzaldehyde
CID 105454924
3-chloro-2-fluoro-4-methylbenzaldehyde
CID 118990191
(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 66954319
(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene
CID 171366507
(2-chloro-3-fluoro-4-formylphenyl)boronic acid
CID 131676996

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
The IUPAC name of 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde (CID 164890843) is 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde is CSc1c(C=O)ccc(Cl)c1F.
What is the InChIKey of 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
The InChIKey is ABCPXGGSBCIWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFOS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-4H,1H3.
What are the key properties of 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde has a molecular weight of 204.65 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde is sourced from PubChem (CID 164890843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).