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6957-45-5 | Cinnoline,4,6-bis[[(2,4-dichlorophenyl)methyl]thio]-
CAS No: 6957-45-5 Catalog No: AG005K4N MDL No:
Product Description
Catalog Number:
AG005K4N
Chemical Name:
Cinnoline,4,6-bis[[(2,4-dichlorophenyl)methyl]thio]-
CAS Number:
6957-45-5
Molecular Formula:
C22H14Cl4N2S2
Molecular Weight:
512.3020
IUPAC Name:
4,6-bis[(2,4-dichlorophenyl)methylsulfanyl]cinnoline
InChI:
InChI=1S/C22H14Cl4N2S2/c23-15-3-1-13(19(25)7-15)11-29-17-5-6-21-18(9-17)22(10-27-28-21)30-12-14-2-4-16(24)8-20(14)26/h1-10H,11-12H2
InChI Key:
JSDIAMVWTGLOBI-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)Cl)CSc1ccc2c(c1)c(cnn2)SCc1ccc(cc1Cl)Cl
NSC Number:
66127
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
511.932g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
512.288g/mol
Monoisotopic Mass:
509.935g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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