2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile

C13H7BrFNS — CID 10447963

IUPAC2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Sc1ccc(Br)cc1
InChIInChI=1S/C13H7BrFNS/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H
InChIKeyAOZWVSUYCBPUEP-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.61
Rot. Bonds2

About 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile

2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile (PubChem CID 10447963) has the molecular formula C13H7BrFNS and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile
PubChem CID10447963
Molecular FormulaC13H7BrFNS
Molecular Weight308.18 g/mol
Exact Mass306.95
IUPAC Name2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Sc1ccc(Br)cc1
InChIInChI=1S/C13H7BrFNS/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H
InChIKeyAOZWVSUYCBPUEP-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 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile (CID 10447963) is 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile is N#Cc1c(F)cccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile?
The InChIKey is AOZWVSUYCBPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNS/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H.
What are the key properties of 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile?
2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile 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 2-(4-bromophenyl)sulfanyl-6-fluorobenzonitrile is sourced from PubChem (CID 10447963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).