6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile

C25H25BrN2OS2 — CID 3348807

IUPAC6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
SMILESCCCCSCC(O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C25H25BrN2OS2/c1-2-3-13-30-16-21(29)17-31-25-23(15-27)22(18-7-5-4-6-8-18)14-24(28-25)19-9-11-20(26)12-10-19/h4-12,14,21,29H,2-3,13,16-17H2,1H3
InChIKeyRDCHCRLOFJIURF-UHFFFAOYSA-N
MW513.53 g/mol
LogP7.04
Rot. Bonds10

About 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile (PubChem CID 3348807) has the molecular formula C25H25BrN2OS2 and a molecular weight of 513.53 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
PubChem CID3348807
Molecular FormulaC25H25BrN2OS2
Molecular Weight513.53 g/mol
Exact Mass512.06
IUPAC Name6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
SMILESCCCCSCC(O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C25H25BrN2OS2/c1-2-3-13-30-16-21(29)17-31-25-23(15-27)22(18-7-5-4-6-8-18)14-24(28-25)19-9-11-20(26)12-10-19/h4-12,14,21,29H,2-3,13,16-17H2,1H3
InChIKeyRDCHCRLOFJIURF-UHFFFAOYSA-N
XLogP7.04
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
CID 3343649
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]sulfanyl-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 1040571
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346994
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354217
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile (CID 3348807) is 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile is CCCCSCC(O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
The InChIKey is RDCHCRLOFJIURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2OS2/c1-2-3-13-30-16-21(29)17-31-25-23(15-27)22(18-7-5-4-6-8-18)14-24(28-25)19-9-11-20(26)12-10-19/h4-12,14,21,29H,2-3,13,16-17H2,1H3.
What are the key properties of 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile has a molecular weight of 513.53 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3348807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).