(2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate

C19H16N2O4S — CID 86961459

IUPAC(2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
SMILESCCSc1ccccc1OC(=O)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C19H16N2O4S/c1-2-26-16-9-4-3-8-15(16)25-19(24)13-6-5-7-14(12-13)21-18(23)11-10-17(22)20-21/h3-12H,2H2,1H3,(H,20,22)
InChIKeyVMFHAOBDHGGVKO-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.86
Rot. Bonds5

About (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate

(2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate (PubChem CID 86961459) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
PubChem CID86961459
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
SMILESCCSc1ccccc1OC(=O)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C19H16N2O4S/c1-2-26-16-9-4-3-8-15(16)25-19(24)13-6-5-7-14(12-13)21-18(23)11-10-17(22)20-21/h3-12H,2H2,1H3,(H,20,22)
InChIKeyVMFHAOBDHGGVKO-UHFFFAOYSA-N
XLogP2.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The IUPAC name of (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate (CID 86961459) is (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate.
What is the SMILES notation for (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The canonical SMILES for (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate is CCSc1ccccc1OC(=O)c1cccc(-n2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The InChIKey is VMFHAOBDHGGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-26-16-9-4-3-8-15(16)25-19(24)13-6-5-7-14(12-13)21-18(23)11-10-17(22)20-21/h3-12H,2H2,1H3,(H,20,22).
What are the key properties of (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
(2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate has a molecular weight of 368.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl) 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate is sourced from PubChem (CID 86961459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).