2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C14H11BrN2S — CID 60658701

IUPAC2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ccc(Br)cc2)n1
InChIInChI=1S/C14H11BrN2S/c1-9-7-10(2)17-14(13(9)8-16)18-12-5-3-11(15)4-6-12/h3-7H,1-2H3
InChIKeyXYBJNHYRINKIOK-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.48
Rot. Bonds2

About 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 60658701) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID60658701
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ccc(Br)cc2)n1
InChIInChI=1S/C14H11BrN2S/c1-9-7-10(2)17-14(13(9)8-16)18-12-5-3-11(15)4-6-12/h3-7H,1-2H3
InChIKeyXYBJNHYRINKIOK-UHFFFAOYSA-N
XLogP4.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 60658701) is 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Sc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is XYBJNHYRINKIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-9-7-10(2)17-14(13(9)8-16)18-12-5-3-11(15)4-6-12/h3-7H,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 319.23 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 60658701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).