3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile

C13H7BrFNS — CID 102818320

IUPAC3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)cc(Sc2ccccc2F)c1
InChIInChI=1S/C13H7BrFNS/c14-10-5-9(8-16)6-11(7-10)17-13-4-2-1-3-12(13)15/h1-7H
InChIKeyLQULHWYWLSOQDD-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.61
Rot. Bonds2

About 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile

3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile (PubChem CID 102818320) has the molecular formula C13H7BrFNS and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile
PubChem CID102818320
Molecular FormulaC13H7BrFNS
Molecular Weight308.18 g/mol
Exact Mass306.95
IUPAC Name3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Br)cc(Sc2ccccc2F)c1
InChIInChI=1S/C13H7BrFNS/c14-10-5-9(8-16)6-11(7-10)17-13-4-2-1-3-12(13)15/h1-7H
InChIKeyLQULHWYWLSOQDD-UHFFFAOYSA-N
XLogP4.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile (CID 102818320) is 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile is N#Cc1cc(Br)cc(Sc2ccccc2F)c1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile?
The InChIKey is LQULHWYWLSOQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNS/c14-10-5-9(8-16)6-11(7-10)17-13-4-2-1-3-12(13)15/h1-7H.
What are the key properties of 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile?
3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile has a molecular weight of 308.18 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 102818320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).