4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one

C52H68N6O4S2 — CID 160754059

IUPAC4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one
SMILESCCc1cc(C)cc(CC)c1-c1c(O)c(C)nn(C)c1=O.CCc1cc(C)cc(CC)c1-c1c(S)c(C)nn(C)c1=O.CCc1cc(C)cc(CC)c1-c1c(SC)c(C)nn(C)c1=O
InChIInChI=1S/C18H24N2OS.C17H22N2O2.C17H22N2OS/c1-7-13-9-11(3)10-14(8-2)15(13)16-17(22-6)12(4)19-20(5)18(16)21;1-6-12-8-10(3)9-13(7-2)14(12)15-16(20)11(4)18-19(5)17(15)21;1-6-12-8-10(3)9-13(7-2)14(12)15-16(21)11(4)18-19(5)17(15)20/h9-10H,7-8H2,1-6H3;8-9,20H,6-7H2,1-5H3;8-9,21H,6-7H2,1-5H3
InChIKeyRXESYVUEQNPOIB-UHFFFAOYSA-N
MW905.29 g/mol
LogP10.28
Rot. Bonds10

About 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one

4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one (PubChem CID 160754059) has the molecular formula C52H68N6O4S2 and a molecular weight of 905.29 g/mol. Its IUPAC name is 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one
PubChem CID160754059
Molecular FormulaC52H68N6O4S2
Molecular Weight905.29 g/mol
Exact Mass904.47
IUPAC Name4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one
SMILESCCc1cc(C)cc(CC)c1-c1c(O)c(C)nn(C)c1=O.CCc1cc(C)cc(CC)c1-c1c(S)c(C)nn(C)c1=O.CCc1cc(C)cc(CC)c1-c1c(SC)c(C)nn(C)c1=O
InChIInChI=1S/C18H24N2OS.C17H22N2O2.C17H22N2OS/c1-7-13-9-11(3)10-14(8-2)15(13)16-17(22-6)12(4)19-20(5)18(16)21;1-6-12-8-10(3)9-13(7-2)14(12)15-16(20)11(4)18-19(5)17(15)21;1-6-12-8-10(3)9-13(7-2)14(12)15-16(21)11(4)18-19(5)17(15)20/h9-10H,7-8H2,1-6H3;8-9,20H,6-7H2,1-5H3;8-9,21H,6-7H2,1-5H3
InChIKeyRXESYVUEQNPOIB-UHFFFAOYSA-N
XLogP10.28
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.29
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
The IUPAC name of 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one (CID 160754059) is 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one is CCc1cc(C)cc(CC)c1-c1c(O)c(C)nn(C)c1=O.CCc1cc(C)cc(CC)c1-c1c(S)c(C)nn(C)c1=O.CCc1cc(C)cc(CC)c1-c1c(SC)c(C)nn(C)c1=O.
What is the InChIKey of 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
The InChIKey is RXESYVUEQNPOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS.C17H22N2O2.C17H22N2OS/c1-7-13-9-11(3)10-14(8-2)15(13)16-17(22-6)12(4)19-20(5)18(16)21;1-6-12-8-10(3)9-13(7-2)14(12)15-16(20)11(4)18-19(5)17(15)21;1-6-12-8-10(3)9-13(7-2)14(12)15-16(21)11(4)18-19(5)17(15)20/h9-10H,7-8H2,1-6H3;8-9,20H,6-7H2,1-5H3;8-9,21H,6-7H2,1-5H3.
What are the key properties of 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one has a molecular weight of 905.29 g/mol, XLogP of 10.28, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-methylsulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-5-sulfanylpyridazin-3-one;4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 160754059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).