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

C15H14ClNOS2 — CID 825262

IUPAC1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCSc1cc(C)n(-c2ccc(Cl)cc2)c(=S)c1C(C)=O
InChIInChI=1S/C15H14ClNOS2/c1-9-8-13(20-3)14(10(2)18)15(19)17(9)12-6-4-11(16)5-7-12/h4-8H,1-3H3
InChIKeyWXDNTEXOSBTVJZ-UHFFFAOYSA-N
MW323.87 g/mol
LogP5.09
Rot. Bonds3

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

1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (PubChem CID 825262) has the molecular formula C15H14ClNOS2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
PubChem CID825262
Molecular FormulaC15H14ClNOS2
Molecular Weight323.87 g/mol
Exact Mass323.02
IUPAC Name1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCSc1cc(C)n(-c2ccc(Cl)cc2)c(=S)c1C(C)=O
InChIInChI=1S/C15H14ClNOS2/c1-9-8-13(20-3)14(10(2)18)15(19)17(9)12-6-4-11(16)5-7-12/h4-8H,1-3H3
InChIKeyWXDNTEXOSBTVJZ-UHFFFAOYSA-N
XLogP5.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.87
LogP ≤ 55.09
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-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone (CID 825262) is 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is CSc1cc(C)n(-c2ccc(Cl)cc2)c(=S)c1C(C)=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
The InChIKey is WXDNTEXOSBTVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS2/c1-9-8-13(20-3)14(10(2)18)15(19)17(9)12-6-4-11(16)5-7-12/h4-8H,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone?
1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone has a molecular weight of 323.87 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidene-3-pyridinyl]ethanone is sourced from PubChem (CID 825262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).