1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone

C16H17NOS2 — CID 825260

IUPAC1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O
InChIInChI=1S/C16H17NOS2/c1-10-7-5-6-8-13(10)17-11(2)9-14(20-4)15(12(3)18)16(17)19/h5-9H,1-4H3
InChIKeyZURLOOZWGXIFIQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.75
Rot. Bonds3

About 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone

1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (PubChem CID 825260) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
PubChem CID825260
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O
InChIInChI=1S/C16H17NOS2/c1-10-7-5-6-8-13(10)17-11(2)9-14(20-4)15(12(3)18)16(17)19/h5-9H,1-4H3
InChIKeyZURLOOZWGXIFIQ-UHFFFAOYSA-N
XLogP4.75
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (CID 825260) is 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is CSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O.
What is the InChIKey of 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The InChIKey is ZURLOOZWGXIFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-10-7-5-6-8-13(10)17-11(2)9-14(20-4)15(12(3)18)16(17)19/h5-9H,1-4H3.
What are the key properties of 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone has a molecular weight of 303.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-(2-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is sourced from PubChem (CID 825260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).