2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde

C8H6ClFOS — CID 146035038

IUPAC2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(Cl)c1F
InChIInChI=1S/C8H6ClFOS/c1-12-6-3-2-5(4-11)7(9)8(6)10/h2-4H,1H3
InChIKeyPEIWJPFOYRWIQM-UHFFFAOYSA-N
MW204.65 g/mol
LogP3.01
Rot. Bonds2

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

2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde (PubChem CID 146035038) has the molecular formula C8H6ClFOS and a molecular weight of 204.65 g/mol. Its IUPAC name is 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
PubChem CID146035038
Molecular FormulaC8H6ClFOS
Molecular Weight204.65 g/mol
Exact Mass203.98
IUPAC Name2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(Cl)c1F
InChIInChI=1S/C8H6ClFOS/c1-12-6-3-2-5(4-11)7(9)8(6)10/h2-4H,1H3
InChIKeyPEIWJPFOYRWIQM-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'}

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Related Compounds

2-chloro-3-fluoroterephthalaldehyde
CID 87294341
2-chloro-3-methylsulfanylbenzaldehyde
CID 131318711
(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
6-chloro-2-fluoro-3-methylsulfanylbenzaldehyde
CID 164891692
4-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
CID 164890843
3-chloro-2-fluoro-4-methylbenzaldehyde
CID 118990191
3-chloro-2-fluoro-4-formylbenzoic acid
CID 164891757
3-chloro-4-ethyl-2-fluorobenzaldehyde
CID 178189070
(2-chloro-3-fluoro-4-formylphenyl)boronic acid
CID 131676996
2,5-difluoro-3-methylsulfanylbenzaldehyde
CID 117275473
1-chloro-3-fluoro-2,4-bis(methylsulfanyl)benzene
CID 171366507
2-chloro-4-methylbenzene-1,3-dicarbaldehyde
CID 141225614

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde?
The IUPAC name of 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde (CID 146035038) is 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde is CSc1ccc(C=O)c(Cl)c1F.
What is the InChIKey of 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde?
The InChIKey is PEIWJPFOYRWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFOS/c1-12-6-3-2-5(4-11)7(9)8(6)10/h2-4H,1H3.
What are the key properties of 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde?
2-chloro-3-fluoro-4-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 2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 146035038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).