1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene

C8H8BrFS — CID 66674996

IUPAC1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene
SMILESCSc1cc(C)c(Br)cc1F
InChIInChI=1S/C8H8BrFS/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKeyKBUIULPXLUTAEU-UHFFFAOYSA-N
MW235.12 g/mol
LogP3.62
Rot. Bonds1

About 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene

1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene (PubChem CID 66674996) has the molecular formula C8H8BrFS and a molecular weight of 235.12 g/mol. Its IUPAC name is 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene
PubChem CID66674996
Molecular FormulaC8H8BrFS
Molecular Weight235.12 g/mol
Exact Mass233.95
IUPAC Name1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene
SMILESCSc1cc(C)c(Br)cc1F
InChIInChI=1S/C8H8BrFS/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKeyKBUIULPXLUTAEU-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene?
The IUPAC name of 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene (CID 66674996) is 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene is CSc1cc(C)c(Br)cc1F.
What is the InChIKey of 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene?
The InChIKey is KBUIULPXLUTAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFS/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3.
What are the key properties of 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene?
1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene has a molecular weight of 235.12 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-2-methyl-4-methylsulfanylbenzene is sourced from PubChem (CID 66674996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).