4,5-bis(benzylsulfanyl)pyridazin-3(2H)-one(CAS No. 5592-55-2)

Details:

【Name】
4,5-bis(benzylsulfanyl)pyridazin-3(2H)-one
【Iupac name】
4,5-bis(benzylsulfanyl)-1H-pyridazin-6-one
【CAS Registry number】
5592-55-2
【Synonyms】
AP-786/42300020
NSC409715
AC1L8BER
MolPort-002-845-912
NSC-409715
4,5-bis(benzylsulfanyl)-1H-pyridazin-6-one
4,5-bis(benzylsulfanyl)-3(2H)-pyridazinone
5592-55-2
【Molecular Formula】
C18H16N2OS2 (Products with the same molecular formula)
【Molecular Weight】
340.4624
【Inchi】
InChI=1/C18H16N2OS2/c21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h1-11H,12-13H2,(H,20,21)
【Canonical SMILES】
C1=CC=C(C=C1)CSC2=C(C(=O)NN=C2)SCC3=CC=CC=C3
【MOL File】
5592-55-2.mol
Chemical and Physical Properties
【Density】
1.24g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.658
【Flash Point】
°C
【Computed Properties】
Molecular Weight:340.46244 [g/mol]
Molecular Formula:C18H16N2OS2
XLogP3-AA:3.7
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:6
Tautomer Count:2
Exact Mass:340.070405
MonoIsotopic Mass:340.070405
Topological Polar Surface Area:92.1
Heavy Atom Count:23
Formal Charge:0
Complexity:464
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 Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:86