2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile

C13H7BrFNOS — CID 107539547

IUPAC2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(O)cc2)c(F)c1Br
InChIInChI=1S/C13H7BrFNOS/c14-12-8(7-16)1-6-11(13(12)15)18-10-4-2-9(17)3-5-10/h1-6,17H
InChIKeyYMSYUEIDCXOUFT-UHFFFAOYSA-N
MW324.17 g/mol
LogP4.32
Rot. Bonds2

About 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile

2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile (PubChem CID 107539547) has the molecular formula C13H7BrFNOS and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
PubChem CID107539547
Molecular FormulaC13H7BrFNOS
Molecular Weight324.17 g/mol
Exact Mass322.94
IUPAC Name2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(O)cc2)c(F)c1Br
InChIInChI=1S/C13H7BrFNOS/c14-12-8(7-16)1-6-11(13(12)15)18-10-4-2-9(17)3-5-10/h1-6,17H
InChIKeyYMSYUEIDCXOUFT-UHFFFAOYSA-N
XLogP4.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile (CID 107539547) is 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(O)cc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile?
The InChIKey is YMSYUEIDCXOUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNOS/c14-12-8(7-16)1-6-11(13(12)15)18-10-4-2-9(17)3-5-10/h1-6,17H.
What are the key properties of 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile?
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile has a molecular weight of 324.17 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 107539547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).