4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene

C13H10BrFS — CID 22285309

IUPAC4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene
SMILESCSc1ccccc1-c1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFS/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3
InChIKeyOOYJCQNLFPKLBX-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.98
Rot. Bonds2

About 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene

4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene (PubChem CID 22285309) has the molecular formula C13H10BrFS and a molecular weight of 297.19 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene
PubChem CID22285309
Molecular FormulaC13H10BrFS
Molecular Weight297.19 g/mol
Exact Mass295.97
IUPAC Name4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene
SMILESCSc1ccccc1-c1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFS/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3
InChIKeyOOYJCQNLFPKLBX-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene?
The IUPAC name of 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene (CID 22285309) is 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene.
What is the SMILES notation for 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene?
The canonical SMILES for 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene is CSc1ccccc1-c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene?
The InChIKey is OOYJCQNLFPKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFS/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3.
What are the key properties of 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene?
4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene has a molecular weight of 297.19 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-(2-methylsulfanylphenyl)benzene is sourced from PubChem (CID 22285309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).