4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde

C8H6BrFOS — CID 164894723

IUPAC4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C8H6BrFOS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-4H,1H3
InChIKeyKLUPFSPLXHLFSY-UHFFFAOYSA-N
MW249.10 g/mol
LogP3.12
Rot. Bonds2

About 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde

4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde (PubChem CID 164894723) has the molecular formula C8H6BrFOS and a molecular weight of 249.10 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde
PubChem CID164894723
Molecular FormulaC8H6BrFOS
Molecular Weight249.10 g/mol
Exact Mass247.93
IUPAC Name4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde
SMILESCSc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C8H6BrFOS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-4H,1H3
InChIKeyKLUPFSPLXHLFSY-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

4-Bromo-2-(methylsulfonyl)benzaldehyde
CID 2761076
4-Bromo-2-(methylsulfanyl)benzaldehyde
CID 59251276
S-methyl p-bromobenzothioat
CID 12656733
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
2-Bromo-5-(methylsulfanyl)benzaldehyde
CID 131445684
5-Bromo-2-propan-2-ylsulfanylbenzaldehyde
CID 108275038
2-Fluoro-6-(methylthio)benzaldehyde
CID 19007532
4-Fluoro-2-(methylthio)benzaldehyde
CID 21947409
5-Fluoro-2-(methylthio)benzaldehyde
CID 57076840
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde?
The IUPAC name of 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde (CID 164894723) is 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde is CSc1c(C=O)ccc(Br)c1F.
What is the InChIKey of 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde?
The InChIKey is KLUPFSPLXHLFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFOS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-4H,1H3.
What are the key properties of 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde?
4-bromo-3-fluoro-2-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 4-bromo-3-fluoro-2-methylsulfanylbenzaldehyde is sourced from PubChem (CID 164894723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).