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

C20H27FN2OS — CID 24864282

IUPAC2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one
SMILESCC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2CF)cc1
InChIInChI=1S/C20H27FN2OS/c1-19(2,3)15-9-7-14(8-10-15)13-25-17-12-22-23(20(4,5)6)18(24)16(17)11-21/h7-10,12H,11,13H2,1-6H3
InChIKeyRRDUZQOBVHRLIU-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.06
Rot. Bonds4

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

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one (PubChem CID 24864282) has the molecular formula C20H27FN2OS and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one
PubChem CID24864282
Molecular FormulaC20H27FN2OS
Molecular Weight362.51 g/mol
Exact Mass362.18
IUPAC Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one
SMILESCC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2CF)cc1
InChIInChI=1S/C20H27FN2OS/c1-19(2,3)15-9-7-14(8-10-15)13-25-17-12-22-23(20(4,5)6)18(24)16(17)11-21/h7-10,12H,11,13H2,1-6H3
InChIKeyRRDUZQOBVHRLIU-UHFFFAOYSA-N
XLogP5.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyridaben
CID 91754
2-t-butyl-5-(p-t-butylbenzylthio)-4-methyl-3(2H)-pyridazinone
CID 13825121
2-tert-butyl-4-fluoro-5-(4-tert-butylbenzyl)thio 3(2H)-pyridazinone
CID 22358062
2-Tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one
CID 134137390
2-Tert-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 13648703
2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 19807206
2-Tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one
CID 56976355
2-tert.-butyl-4-chloro-5-[4-(2-chloro-3,3,3-trifluoro-prop-1-enyl)-benzyl-thio]-3(2H)-pyridazinone
CID 57099041
2-Tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 57274060
5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 59678635
4-Chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one
CID 59678673
2-Butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-4,5-dihydropyridazin-3-one
CID 68173010

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one (CID 24864282) is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one is CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2CF)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one?
The InChIKey is RRDUZQOBVHRLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2OS/c1-19(2,3)15-9-7-14(8-10-15)13-25-17-12-22-23(20(4,5)6)18(24)16(17)11-21/h7-10,12H,11,13H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one?
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)pyridazin-3-one has a molecular weight of 362.51 g/mol, XLogP of 5.06, 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-(fluoromethyl)pyridazin-3-one is sourced from PubChem (CID 24864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).