2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one

C21H28N2OS — CID 22358133

IUPAC2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
SMILESC=Cc1c(SCc2ccc(C(C)(C)C)cc2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C21H28N2OS/c1-8-17-18(13-22-23(19(17)24)21(5,6)7)25-14-15-9-11-16(12-10-15)20(2,3)4/h8-13H,1,14H2,2-7H3
InChIKeyFWPILFSLGDXAIU-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.23
Rot. Bonds4

About 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one (PubChem CID 22358133) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
PubChem CID22358133
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
SMILESC=Cc1c(SCc2ccc(C(C)(C)C)cc2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C21H28N2OS/c1-8-17-18(13-22-23(19(17)24)21(5,6)7)25-14-15-9-11-16(12-10-15)20(2,3)4/h8-13H,1,14H2,2-7H3
InChIKeyFWPILFSLGDXAIU-UHFFFAOYSA-N
XLogP5.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one (CID 22358133) is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one is C=Cc1c(SCc2ccc(C(C)(C)C)cc2)cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one?
The InChIKey is FWPILFSLGDXAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-8-17-18(13-22-23(19(17)24)21(5,6)7)25-14-15-9-11-16(12-10-15)20(2,3)4/h8-13H,1,14H2,2-7H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one?
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one has a molecular weight of 356.54 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one is sourced from PubChem (CID 22358133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).