2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene

C12H7BrClFS — CID 68681414

IUPAC2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene
SMILESFc1ccc(Sc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C12H7BrClFS/c13-9-7-8(15)5-6-11(9)16-12-4-2-1-3-10(12)14/h1-7H
InChIKeyBUTKDBMGSZEWBQ-UHFFFAOYSA-N
MW317.61 g/mol
LogP5.39
Rot. Bonds2

About 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene

2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene (PubChem CID 68681414) has the molecular formula C12H7BrClFS and a molecular weight of 317.61 g/mol. Its IUPAC name is 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene
PubChem CID68681414
Molecular FormulaC12H7BrClFS
Molecular Weight317.61 g/mol
Exact Mass315.91
IUPAC Name2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene
SMILESFc1ccc(Sc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C12H7BrClFS/c13-9-7-8(15)5-6-11(9)16-12-4-2-1-3-10(12)14/h1-7H
InChIKeyBUTKDBMGSZEWBQ-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene?
The IUPAC name of 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene (CID 68681414) is 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene is Fc1ccc(Sc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene?
The InChIKey is BUTKDBMGSZEWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFS/c13-9-7-8(15)5-6-11(9)16-12-4-2-1-3-10(12)14/h1-7H.
What are the key properties of 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene?
2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene has a molecular weight of 317.61 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chlorophenyl)sulfanyl-4-fluorobenzene is sourced from PubChem (CID 68681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).