2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one

C18H16ClF5N2O2S — CID 19807200

IUPAC2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(/C(F)=C(/F)OC(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C18H16ClF5N2O2S/c1-17(2,3)26-16(27)13(19)12(8-25-26)29-9-10-4-6-11(7-5-10)14(20)15(21)28-18(22,23)24/h4-8H,9H2,1-3H3/b15-14+
InChIKeyNKSBBLDPIRSLHW-CCEZHUSRSA-N
MW454.85 g/mol
LogP6.05
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 19807200) has the molecular formula C18H16ClF5N2O2S and a molecular weight of 454.85 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID19807200
Molecular FormulaC18H16ClF5N2O2S
Molecular Weight454.85 g/mol
Exact Mass454.05
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(/C(F)=C(/F)OC(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C18H16ClF5N2O2S/c1-17(2,3)26-16(27)13(19)12(8-25-26)29-9-10-4-6-11(7-5-10)14(20)15(21)28-18(22,23)24/h4-8H,9H2,1-3H3/b15-14+
InChIKeyNKSBBLDPIRSLHW-CCEZHUSRSA-N
XLogP6.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.85
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one (CID 19807200) is 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2ccc(/C(F)=C(/F)OC(F)(F)F)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is NKSBBLDPIRSLHW-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H16ClF5N2O2S/c1-17(2,3)26-16(27)13(19)12(8-25-26)29-9-10-4-6-11(7-5-10)14(20)15(21)28-18(22,23)24/h4-8H,9H2,1-3H3/b15-14+.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 454.85 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 19807200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).