2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C16H16N2OS2 — CID 3236966

IUPAC2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCS(=O)Cc2ccccc2)n1
InChIInChI=1S/C16H16N2OS2/c1-12-8-13(2)18-16(15(12)9-17)20-11-21(19)10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
InChIKeyLYWUHWKZVHVJJK-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.57
Rot. Bonds5

About 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3236966) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3236966
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCS(=O)Cc2ccccc2)n1
InChIInChI=1S/C16H16N2OS2/c1-12-8-13(2)18-16(15(12)9-17)20-11-21(19)10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
InChIKeyLYWUHWKZVHVJJK-UHFFFAOYSA-N
XLogP3.57
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 3236966) is 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCS(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is LYWUHWKZVHVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-12-8-13(2)18-16(15(12)9-17)20-11-21(19)10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3.
What are the key properties of 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 316.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfinylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3236966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).