5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one

C19H23ClN2O2S — CID 56620181

IUPAC5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC=CCOc1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H23ClN2O2S/c1-5-6-11-24-15-9-7-14(8-10-15)13-25-16-12-21-22(19(2,3)4)18(23)17(16)20/h5-10,12H,11,13H2,1-4H3
InChIKeyVJUFWHKAHQJFLA-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.90
Rot. Bonds6

About 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one

5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 56620181) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID56620181
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC=CCOc1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H23ClN2O2S/c1-5-6-11-24-15-9-7-14(8-10-15)13-25-16-12-21-22(19(2,3)4)18(23)17(16)20/h5-10,12H,11,13H2,1-4H3
InChIKeyVJUFWHKAHQJFLA-UHFFFAOYSA-N
XLogP4.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one (CID 56620181) is 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one is CC=CCOc1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is VJUFWHKAHQJFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-5-6-11-24-15-9-7-14(8-10-15)13-25-16-12-21-22(19(2,3)4)18(23)17(16)20/h5-10,12H,11,13H2,1-4H3.
What are the key properties of 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one?
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 378.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 56620181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).