3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde

C8H6BrFOS — CID 117275462

IUPAC3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1c(F)cc(C=O)cc1Br
InChIInChI=1S/C8H6BrFOS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKeyBATLCDBVSIZEME-UHFFFAOYSA-N
MW249.10 g/mol
LogP3.12
Rot. Bonds2

About 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde

3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde (PubChem CID 117275462) has the molecular formula C8H6BrFOS and a molecular weight of 249.10 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde
PubChem CID117275462
Molecular FormulaC8H6BrFOS
Molecular Weight249.10 g/mol
Exact Mass247.93
IUPAC Name3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1c(F)cc(C=O)cc1Br
InChIInChI=1S/C8H6BrFOS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKeyBATLCDBVSIZEME-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 53.12
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

3-Fluoro-4-(methylthio)benzaldehyde
CID 11275257
2-Fluoro-4-(methylthio)benzaldehyde
CID 74891341
5-Bromo-2-propan-2-ylsulfanylbenzaldehyde
CID 108275038
3,5-Difluoro-4-(methylthio)benzaldehyde
CID 22746682
3-Bromo-2-(tert-butylsulfanyl)-6-fluorobenzaldehyde
CID 86662411
3-Bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde
CID 86662414
3-Bromo-2-tert-butylsulfanyl-4-fluorobenzaldehyde
CID 87138592
2-(2-Bromophenyl)sulfanyl-6-fluorobenzaldehyde
CID 108311131
2-Bromo-3-fluoro-6-methylsulfanylbenzaldehyde
CID 118165075
5-Bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde
CID 123172412
1-(3-Bromo-4-methylsulfanylphenyl)-2-(2,5-difluorophenyl)ethanone
CID 142650910
6-Bromo-2,4-difluoro-3-(trimethyl-lambda4-sulfanyl)benzaldehyde
CID 156855521

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde?
The IUPAC name of 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde (CID 117275462) is 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde is CSc1c(F)cc(C=O)cc1Br.
What is the InChIKey of 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde?
The InChIKey is BATLCDBVSIZEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFOS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3.
What are the key properties of 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde?
3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde has a molecular weight of 249.10 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 117275462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).