1-bromo-4,5-difluoro-2-methylsulfanylbenzene

C7H5BrF2S — CID 90384264

IUPAC1-bromo-4,5-difluoro-2-methylsulfanylbenzene
SMILESCSc1cc(F)c(F)cc1Br
InChIInChI=1S/C7H5BrF2S/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3
InChIKeyLICKLILGJPJQTH-UHFFFAOYSA-N
MW239.08 g/mol
LogP3.45
Rot. Bonds1

About 1-bromo-4,5-difluoro-2-methylsulfanylbenzene

1-bromo-4,5-difluoro-2-methylsulfanylbenzene (PubChem CID 90384264) has the molecular formula C7H5BrF2S and a molecular weight of 239.08 g/mol. Its IUPAC name is 1-bromo-4,5-difluoro-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4,5-difluoro-2-methylsulfanylbenzene
PubChem CID90384264
Molecular FormulaC7H5BrF2S
Molecular Weight239.08 g/mol
Exact Mass237.93
IUPAC Name1-bromo-4,5-difluoro-2-methylsulfanylbenzene
SMILESCSc1cc(F)c(F)cc1Br
InChIInChI=1S/C7H5BrF2S/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3
InChIKeyLICKLILGJPJQTH-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-difluoro-2-methylsulfanylbenzene?
The IUPAC name of 1-bromo-4,5-difluoro-2-methylsulfanylbenzene (CID 90384264) is 1-bromo-4,5-difluoro-2-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4,5-difluoro-2-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-4,5-difluoro-2-methylsulfanylbenzene is CSc1cc(F)c(F)cc1Br.
What is the InChIKey of 1-bromo-4,5-difluoro-2-methylsulfanylbenzene?
The InChIKey is LICKLILGJPJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2S/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3.
What are the key properties of 1-bromo-4,5-difluoro-2-methylsulfanylbenzene?
1-bromo-4,5-difluoro-2-methylsulfanylbenzene has a molecular weight of 239.08 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluoro-2-methylsulfanylbenzene is sourced from PubChem (CID 90384264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).