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

C13H8BrNOS — CID 114906905

IUPAC4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1Sc1ccc(O)cc1
InChIInChI=1S/C13H8BrNOS/c14-10-2-1-9(8-15)13(7-10)17-12-5-3-11(16)4-6-12/h1-7,16H
InChIKeyARGMBCLWFVATTL-UHFFFAOYSA-N
MW306.18 g/mol
LogP4.18
Rot. Bonds2

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

4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile (PubChem CID 114906905) has the molecular formula C13H8BrNOS and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
PubChem CID114906905
Molecular FormulaC13H8BrNOS
Molecular Weight306.18 g/mol
Exact Mass304.95
IUPAC Name4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Br)cc1Sc1ccc(O)cc1
InChIInChI=1S/C13H8BrNOS/c14-10-2-1-9(8-15)13(7-10)17-12-5-3-11(16)4-6-12/h1-7,16H
InChIKeyARGMBCLWFVATTL-UHFFFAOYSA-N
XLogP4.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile (CID 114906905) is 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile is N#Cc1ccc(Br)cc1Sc1ccc(O)cc1.
What is the InChIKey of 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile?
The InChIKey is ARGMBCLWFVATTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNOS/c14-10-2-1-9(8-15)13(7-10)17-12-5-3-11(16)4-6-12/h1-7,16H.
What are the key properties of 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile?
4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile has a molecular weight of 306.18 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 114906905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).