1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone

C15H15NOS2 — CID 825258

IUPAC1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone
SMILESCSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O
InChIInChI=1S/C15H15NOS2/c1-10-9-13(19-3)14(11(2)17)15(18)16(10)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKeyAFWAVBIZEOPRCG-UHFFFAOYSA-N
MW289.43 g/mol
LogP4.44
Rot. Bonds3

About 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone

1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone (PubChem CID 825258) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone
PubChem CID825258
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone
SMILESCSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O
InChIInChI=1S/C15H15NOS2/c1-10-9-13(19-3)14(11(2)17)15(18)16(10)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKeyAFWAVBIZEOPRCG-UHFFFAOYSA-N
XLogP4.44
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 54.44
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-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone?
The IUPAC name of 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone (CID 825258) is 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone?
The canonical SMILES for 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone is CSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O.
What is the InChIKey of 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone?
The InChIKey is AFWAVBIZEOPRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-10-9-13(19-3)14(11(2)17)15(18)16(10)12-7-5-4-6-8-12/h4-9H,1-3H3.
What are the key properties of 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone?
1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone has a molecular weight of 289.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidene-3-pyridinyl)ethanone is sourced from PubChem (CID 825258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).