2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile

C9H7BrFNOS — CID 130543116

IUPAC2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)c(SCCO)cc1Br
InChIInChI=1S/C9H7BrFNOS/c10-7-4-9(14-2-1-13)8(11)3-6(7)5-12/h3-4,13H,1-2H2
InChIKeyWHKCLUQUAHKBDY-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.54
Rot. Bonds3

About 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile

2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile (PubChem CID 130543116) has the molecular formula C9H7BrFNOS and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile
PubChem CID130543116
Molecular FormulaC9H7BrFNOS
Molecular Weight276.13 g/mol
Exact Mass274.94
IUPAC Name2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)c(SCCO)cc1Br
InChIInChI=1S/C9H7BrFNOS/c10-7-4-9(14-2-1-13)8(11)3-6(7)5-12/h3-4,13H,1-2H2
InChIKeyWHKCLUQUAHKBDY-UHFFFAOYSA-N
XLogP2.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile (CID 130543116) is 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile is N#Cc1cc(F)c(SCCO)cc1Br.
What is the InChIKey of 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile?
The InChIKey is WHKCLUQUAHKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNOS/c10-7-4-9(14-2-1-13)8(11)3-6(7)5-12/h3-4,13H,1-2H2.
What are the key properties of 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile?
2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile has a molecular weight of 276.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile is sourced from PubChem (CID 130543116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).