3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile

C13H7BrFNS — CID 102818478

IUPAC3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Sc2cccc(Br)c2)c1
InChIInChI=1S/C13H7BrFNS/c14-10-2-1-3-12(6-10)17-13-5-9(8-16)4-11(15)7-13/h1-7H
InChIKeyBEFJWFPTVCKUOT-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.61
Rot. Bonds2

About 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile

3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile (PubChem CID 102818478) has the molecular formula C13H7BrFNS and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile
PubChem CID102818478
Molecular FormulaC13H7BrFNS
Molecular Weight308.18 g/mol
Exact Mass306.95
IUPAC Name3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Sc2cccc(Br)c2)c1
InChIInChI=1S/C13H7BrFNS/c14-10-2-1-3-12(6-10)17-13-5-9(8-16)4-11(15)7-13/h1-7H
InChIKeyBEFJWFPTVCKUOT-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-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile (CID 102818478) is 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile is N#Cc1cc(F)cc(Sc2cccc(Br)c2)c1.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile?
The InChIKey is BEFJWFPTVCKUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNS/c14-10-2-1-3-12(6-10)17-13-5-9(8-16)4-11(15)7-13/h1-7H.
What are the key properties of 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile?
3-(3-bromophenyl)sulfanyl-5-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 3-(3-bromophenyl)sulfanyl-5-fluorobenzonitrile is sourced from PubChem (CID 102818478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).