3-chloro-4,5-bis[(4-chlorobenzyl)sulfanyl]pyridazine(CAS No. 5589-92-4)

Details:

【Name】
3-chloro-4,5-bis[(4-chlorobenzyl)sulfanyl]pyridazine
【Iupac name】
3-chloro-4,5-bis[(4-chlorophenyl)methylsulfanyl]pyridazine
【CAS Registry number】
5589-92-4
【Synonyms】
3-chloro-4,5-bis[(4-chlorobenzyl)sulfanyl]pyridazine
AM-944/40948049
5589-92-4
NSC66113
AC1Q3NXZ
AC1L6MX2
MolPort-002-823-005
AR-1F2590
NSC-66113
ZINC01693179
AG-J-90653
3-chloro-4,5-bis[(4-chlorophenyl)methylsulfanyl]pyridazine
【Molecular Formula】
C18H13Cl3N2S2 (Products with the same molecular formula)
【Molecular Weight】
427.7982
【Inchi】
InChI=1/C18H13Cl3N2S2/c19-14-5-1-12(2-6-14)10-24-16-9-22-23-18(21)17(16)25-11-13-3-7-15(20)8-4-13/h1-9H,10-11H2
【Canonical SMILES】
C1=CC(=CC=C1CSC2=CN=NC(=C2SCC3=CC=C(C=C3)Cl)Cl)Cl
【MOL File】
5589-92-4.mol
Chemical and Physical Properties
【Density】
1.48g/cm3
【Boiling Point】
569.5°C at 760 mmHg
【Refractive Index】
1.699
【Flash Point】
298.2°C
【Computed Properties】
Molecular Weight:427.79822 [g/mol]
Molecular Formula:C18H13Cl3N2S2
XLogP3-AA:6.1
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:6
Exact Mass:425.958573
MonoIsotopic Mass:425.958573
Topological Polar Surface Area:76.4
Heavy Atom Count:25
Formal Charge:0
Complexity:389
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:79