6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile

C20H15BrN2S2 — CID 3326274

IUPAC6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
SMILESCSCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H15BrN2S2/c1-24-13-25-20-18(12-22)17(14-5-3-2-4-6-14)11-19(23-20)15-7-9-16(21)10-8-15/h2-11H,13H2,1H3
InChIKeyGZVLHTLFPFQLHG-UHFFFAOYSA-N
MW427.39 g/mol
LogP6.46
Rot. Bonds5

About 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3326274) has the molecular formula C20H15BrN2S2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3326274
Molecular FormulaC20H15BrN2S2
Molecular Weight427.39 g/mol
Exact Mass425.99
IUPAC Name6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
SMILESCSCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H15BrN2S2/c1-24-13-25-20-18(12-22)17(14-5-3-2-4-6-14)11-19(23-20)15-7-9-16(21)10-8-15/h2-11H,13H2,1H3
InChIKeyGZVLHTLFPFQLHG-UHFFFAOYSA-N
XLogP6.46
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
CID 92905894
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3317762
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3330687
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile (CID 3326274) is 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile is CSCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is GZVLHTLFPFQLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2S2/c1-24-13-25-20-18(12-22)17(14-5-3-2-4-6-14)11-19(23-20)15-7-9-16(21)10-8-15/h2-11H,13H2,1H3.
What are the key properties of 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 427.39 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3326274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).