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

C13H8BrNOS — CID 113430122

IUPAC3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(O)c2)c(Br)c1
InChIInChI=1S/C13H8BrNOS/c14-12-6-9(8-15)4-5-13(12)17-11-3-1-2-10(16)7-11/h1-7,16H
InChIKeyOHZBWXBIKWTGDZ-UHFFFAOYSA-N
MW306.18 g/mol
LogP4.18
Rot. Bonds2

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

3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile (PubChem CID 113430122) has the molecular formula C13H8BrNOS and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
PubChem CID113430122
Molecular FormulaC13H8BrNOS
Molecular Weight306.18 g/mol
Exact Mass304.95
IUPAC Name3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(O)c2)c(Br)c1
InChIInChI=1S/C13H8BrNOS/c14-12-6-9(8-15)4-5-13(12)17-11-3-1-2-10(16)7-11/h1-7,16H
InChIKeyOHZBWXBIKWTGDZ-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

3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590977
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
6-(3-hydroxyphenyl)sulfanylpyridine-3-carbonitrile
CID 104576652
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
4-(4-hydroxy-2-methylphenyl)sulfanylbenzonitrile
CID 91879591
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
3-bromo-4-(4-bromophenyl)sulfanylphenol
CID 91877631
3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile
CID 107780047
4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile (CID 113430122) is 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2cccc(O)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The InChIKey is OHZBWXBIKWTGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNOS/c14-12-6-9(8-15)4-5-13(12)17-11-3-1-2-10(16)7-11/h1-7,16H.
What are the key properties of 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
3-bromo-4-(3-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 3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 113430122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).