2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile

C14H9BrFNOS — CID 114672362

IUPAC2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Oc2cc(Br)ccc2F)c1C#N
InChIInChI=1S/C14H9BrFNOS/c1-19-14-4-2-3-12(10(14)8-17)18-13-7-9(15)5-6-11(13)16/h2-7H,1H3
InChIKeyGOLYQEQMJMPNTE-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.97
Rot. Bonds3

About 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile

2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile (PubChem CID 114672362) has the molecular formula C14H9BrFNOS and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
PubChem CID114672362
Molecular FormulaC14H9BrFNOS
Molecular Weight338.20 g/mol
Exact Mass336.96
IUPAC Name2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Oc2cc(Br)ccc2F)c1C#N
InChIInChI=1S/C14H9BrFNOS/c1-19-14-4-2-3-12(10(14)8-17)18-13-7-9(15)5-6-11(13)16/h2-7H,1H3
InChIKeyGOLYQEQMJMPNTE-UHFFFAOYSA-N
XLogP4.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-fluorophenoxy)-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide
CID 114673561
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
CID 82975947
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
CID 103588616
(1R)-1-[2-(5-bromo-2-fluorophenoxy)-6-fluorophenyl]ethanol
CID 104940737
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
2-(4-bromophenoxy)-6-fluorobenzonitrile
CID 9029439
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
CID 113385672
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile (CID 114672362) is 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile is CSc1cccc(Oc2cc(Br)ccc2F)c1C#N.
What is the InChIKey of 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile?
The InChIKey is GOLYQEQMJMPNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNOS/c1-19-14-4-2-3-12(10(14)8-17)18-13-7-9(15)5-6-11(13)16/h2-7H,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile?
2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile has a molecular weight of 338.20 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114672362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).