2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde

C8H6BrFOS — CID 131466147

IUPAC2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde
SMILESCSc1ccc(F)c(C=O)c1Br
InChIInChI=1S/C8H6BrFOS/c1-12-7-3-2-6(10)5(4-11)8(7)9/h2-4H,1H3
InChIKeyWDLMHRMVUBSANP-UHFFFAOYSA-N
MW249.10 g/mol
LogP3.12
Rot. Bonds2

About 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde

2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde (PubChem CID 131466147) has the molecular formula C8H6BrFOS and a molecular weight of 249.10 g/mol. Its IUPAC name is 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde
PubChem CID131466147
Molecular FormulaC8H6BrFOS
Molecular Weight249.10 g/mol
Exact Mass247.93
IUPAC Name2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde
SMILESCSc1ccc(F)c(C=O)c1Br
InChIInChI=1S/C8H6BrFOS/c1-12-7-3-2-6(10)5(4-11)8(7)9/h2-4H,1H3
InChIKeyWDLMHRMVUBSANP-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

2-Bromo-5-(methylsulfanyl)benzaldehyde
CID 131445684
2-Fluoro-5-(methylthio)benzaldehyde
CID 54232393
4-Fluoro-3-(methylthio)benzaldehyde
CID 74891176
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
6-Bromo-2,4-difluoro-3-(trimethyl-lambda4-sulfanyl)benzaldehyde
CID 156855521
(2-Bromo-6-fluoro-3-methylsulfanylphenyl)-cyclopropylmethanone
CID 162524008
4-Bromo-3-fluoro-2-(methylthio)benzaldehyde
CID 164894723
1-(2-Bromo-6-fluoro-3-(methylthio)phenyl)-2,2,2-trifluoroethanone
CID 167528147

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde?
The IUPAC name of 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde (CID 131466147) is 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde is CSc1ccc(F)c(C=O)c1Br.
What is the InChIKey of 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde?
The InChIKey is WDLMHRMVUBSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFOS/c1-12-7-3-2-6(10)5(4-11)8(7)9/h2-4H,1H3.
What are the key properties of 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde?
2-bromo-6-fluoro-3-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 2-bromo-6-fluoro-3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 131466147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).