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

C16H16N2S2 — CID 4671147

IUPAC2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCSCc2ccccc2)n1
InChIInChI=1S/C16H16N2S2/c1-12-8-13(2)18-16(15(12)9-17)20-11-19-10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
InChIKeyXLSKHWRCANGILR-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.55
Rot. Bonds5

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

2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 4671147) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID4671147
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCSCc2ccccc2)n1
InChIInChI=1S/C16H16N2S2/c1-12-8-13(2)18-16(15(12)9-17)20-11-19-10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
InChIKeyXLSKHWRCANGILR-UHFFFAOYSA-N
XLogP4.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 4671147) is 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCSCc2ccccc2)n1.
What is the InChIKey of 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is XLSKHWRCANGILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-12-8-13(2)18-16(15(12)9-17)20-11-19-10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3.
What are the key properties of 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 300.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 4671147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).