1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene

C14H12BrFS — CID 68682793

IUPAC1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(Sc2ccc(F)cc2Br)c(C)c1
InChIInChI=1S/C14H12BrFS/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(16)8-12(14)15/h3-8H,1-2H3
InChIKeyHFHVCIXUNJPWAF-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.36
Rot. Bonds2

About 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene

1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene (PubChem CID 68682793) has the molecular formula C14H12BrFS and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene
PubChem CID68682793
Molecular FormulaC14H12BrFS
Molecular Weight311.22 g/mol
Exact Mass309.98
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(Sc2ccc(F)cc2Br)c(C)c1
InChIInChI=1S/C14H12BrFS/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(16)8-12(14)15/h3-8H,1-2H3
InChIKeyHFHVCIXUNJPWAF-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.22
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene (CID 68682793) is 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene is Cc1ccc(Sc2ccc(F)cc2Br)c(C)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene?
The InChIKey is HFHVCIXUNJPWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFS/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(16)8-12(14)15/h3-8H,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene?
1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene has a molecular weight of 311.22 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)sulfanyl-2,4-dimethylbenzene is sourced from PubChem (CID 68682793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).