2-bromo-4-fluoro-1-phenylsulfanylbenzene

C12H8BrFS — CID 59753122

IUPAC2-bromo-4-fluoro-1-phenylsulfanylbenzene
SMILESFc1ccc(Sc2ccccc2)c(Br)c1
InChIInChI=1S/C12H8BrFS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H
InChIKeyJUPVOLUSMSIRDH-UHFFFAOYSA-N
MW283.17 g/mol
LogP4.74
Rot. Bonds2

About 2-bromo-4-fluoro-1-phenylsulfanylbenzene

2-bromo-4-fluoro-1-phenylsulfanylbenzene (PubChem CID 59753122) has the molecular formula C12H8BrFS and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-phenylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-phenylsulfanylbenzene
PubChem CID59753122
Molecular FormulaC12H8BrFS
Molecular Weight283.17 g/mol
Exact Mass281.95
IUPAC Name2-bromo-4-fluoro-1-phenylsulfanylbenzene
SMILESFc1ccc(Sc2ccccc2)c(Br)c1
InChIInChI=1S/C12H8BrFS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H
InChIKeyJUPVOLUSMSIRDH-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-phenylsulfanylbenzene?
The IUPAC name of 2-bromo-4-fluoro-1-phenylsulfanylbenzene (CID 59753122) is 2-bromo-4-fluoro-1-phenylsulfanylbenzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-phenylsulfanylbenzene?
The canonical SMILES for 2-bromo-4-fluoro-1-phenylsulfanylbenzene is Fc1ccc(Sc2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-fluoro-1-phenylsulfanylbenzene?
The InChIKey is JUPVOLUSMSIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 2-bromo-4-fluoro-1-phenylsulfanylbenzene?
2-bromo-4-fluoro-1-phenylsulfanylbenzene has a molecular weight of 283.17 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-phenylsulfanylbenzene is sourced from PubChem (CID 59753122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).