6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde

C8H6ClFOS — CID 105456940

IUPAC6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1c(F)ccc(Cl)c1C=O
InChIInChI=1S/C8H6ClFOS/c1-12-8-5(4-11)6(9)2-3-7(8)10/h2-4H,1H3
InChIKeyWGXILOOWAIXPPK-UHFFFAOYSA-N
MW204.65 g/mol
LogP3.01
Rot. Bonds2

About 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde

6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde (PubChem CID 105456940) has the molecular formula C8H6ClFOS and a molecular weight of 204.65 g/mol. Its IUPAC name is 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
PubChem CID105456940
Molecular FormulaC8H6ClFOS
Molecular Weight204.65 g/mol
Exact Mass203.98
IUPAC Name6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1c(F)ccc(Cl)c1C=O
InChIInChI=1S/C8H6ClFOS/c1-12-8-5(4-11)6(9)2-3-7(8)10/h2-4H,1H3
InChIKeyWGXILOOWAIXPPK-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
The IUPAC name of 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde (CID 105456940) is 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde.
What is the SMILES notation for 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
The canonical SMILES for 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde is CSc1c(F)ccc(Cl)c1C=O.
What is the InChIKey of 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
The InChIKey is WGXILOOWAIXPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFOS/c1-12-8-5(4-11)6(9)2-3-7(8)10/h2-4H,1H3.
What are the key properties of 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde?
6-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 6-chloro-3-fluoro-2-methylsulfanylbenzaldehyde is sourced from PubChem (CID 105456940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).