1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene

C13H9BrClFS — CID 163240684

IUPAC1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene
SMILESCSc1cc(Cl)ccc1-c1c(F)cccc1Br
InChIInChI=1S/C13H9BrClFS/c1-17-12-7-8(15)5-6-9(12)13-10(14)3-2-4-11(13)16/h2-7H,1H3
InChIKeyUYFKMMAOOHSBOF-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.63
Rot. Bonds2

About 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene

1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene (PubChem CID 163240684) has the molecular formula C13H9BrClFS and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene
PubChem CID163240684
Molecular FormulaC13H9BrClFS
Molecular Weight331.64 g/mol
Exact Mass329.93
IUPAC Name1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene
SMILESCSc1cc(Cl)ccc1-c1c(F)cccc1Br
InChIInChI=1S/C13H9BrClFS/c1-17-12-7-8(15)5-6-9(12)13-10(14)3-2-4-11(13)16/h2-7H,1H3
InChIKeyUYFKMMAOOHSBOF-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bromo-6-fluorophenyl)-5-chlorobenzenethiol
CID 163240683
1-bromo-2-(2,4-dimethylphenyl)-3-fluorobenzene
CID 146407762
2-(2-bromo-6-fluorophenyl)-5-methylphenol
CID 145447220
1-bromo-2-[4-(4-chlorophenyl)phenyl]-3-methylsulfanylbenzene
CID 170045363
1-bromo-3-fluoro-2-(2-fluorophenyl)benzene
CID 125457696
4-chloro-2-(4-chloro-2-methylsulfanylphenyl)pyridine
CID 19866649
3-(4-chloro-2-methylsulfanylphenyl)fluoranthene
CID 166846666
4-chloro-1-methyl-2-methylsulfanylbenzene;ethane
CID 177366808
3-(2-bromo-6-fluorophenyl)-2-methylpyridine
CID 125456196
1-bromo-7-chlorofluoren-9-one
CID 132938805
1-bromo-3-fluoro-2-(2-methoxy-4-phenylphenyl)benzene
CID 118507663
5-bromo-3-chloro-9,9-dimethylfluorene
CID 175668699

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene?
The IUPAC name of 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene (CID 163240684) is 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene is CSc1cc(Cl)ccc1-c1c(F)cccc1Br.
What is the InChIKey of 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene?
The InChIKey is UYFKMMAOOHSBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFS/c1-17-12-7-8(15)5-6-9(12)13-10(14)3-2-4-11(13)16/h2-7H,1H3.
What are the key properties of 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene?
1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene has a molecular weight of 331.64 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene is sourced from PubChem (CID 163240684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).