1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene

C13H9BrF2S — CID 68684713

IUPAC1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene
SMILESCc1ccc(Sc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H9BrF2S/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(15)7-10(12)14/h2-7H,1H3
InChIKeyLFLAJDBTYIUITL-UHFFFAOYSA-N
MW315.18 g/mol
LogP5.19
Rot. Bonds2

About 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene

1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene (PubChem CID 68684713) has the molecular formula C13H9BrF2S and a molecular weight of 315.18 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene
PubChem CID68684713
Molecular FormulaC13H9BrF2S
Molecular Weight315.18 g/mol
Exact Mass313.96
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene
SMILESCc1ccc(Sc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H9BrF2S/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(15)7-10(12)14/h2-7H,1H3
InChIKeyLFLAJDBTYIUITL-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.18
LogP ≤ 55.19
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-fluoro-4-methylbenzene?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene (CID 68684713) is 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene is Cc1ccc(Sc2ccc(F)cc2Br)c(F)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene?
The InChIKey is LFLAJDBTYIUITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2S/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(15)7-10(12)14/h2-7H,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene?
1-(2-bromo-4-fluorophenyl)sulfanyl-2-fluoro-4-methylbenzene has a molecular weight of 315.18 g/mol, XLogP of 5.19, 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-fluoro-4-methylbenzene is sourced from PubChem (CID 68684713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).