3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile

C15H12BrNS — CID 82799241

IUPAC3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(C)c(Sc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H12BrNS/c1-10-3-4-11(2)15(7-10)18-14-6-5-12(9-17)8-13(14)16/h3-8H,1-2H3
InChIKeyGOLIXMBFDVGUGU-UHFFFAOYSA-N
MW318.24 g/mol
LogP5.09
Rot. Bonds2

About 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile

3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile (PubChem CID 82799241) has the molecular formula C15H12BrNS and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
PubChem CID82799241
Molecular FormulaC15H12BrNS
Molecular Weight318.24 g/mol
Exact Mass316.99
IUPAC Name3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(C)c(Sc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H12BrNS/c1-10-3-4-11(2)15(7-10)18-14-6-5-12(9-17)8-13(14)16/h3-8H,1-2H3
InChIKeyGOLIXMBFDVGUGU-UHFFFAOYSA-N
XLogP5.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 63814157
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
CID 55232916
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 82798703
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 113430122
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile (CID 82799241) is 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile is Cc1ccc(C)c(Sc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile?
The InChIKey is GOLIXMBFDVGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNS/c1-10-3-4-11(2)15(7-10)18-14-6-5-12(9-17)8-13(14)16/h3-8H,1-2H3.
What are the key properties of 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile?
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile has a molecular weight of 318.24 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 82799241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).