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823227-85-6 | Benzonitrile, 2-[[2-[[2-(methylthio)phenyl]ethynyl]phenyl]ethynyl]-
CAS No: 823227-85-6 Catalog No: AG004YS0 MDL No:
Product Description
Catalog Number:
AG004YS0
Chemical Name:
Benzonitrile, 2-[[2-[[2-(methylthio)phenyl]ethynyl]phenyl]ethynyl]-
CAS Number:
823227-85-6
Molecular Formula:
C24H15NS
Molecular Weight:
349.4476
IUPAC Name:
2-[2-[2-[2-(2-methylsulfanylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
InChI:
InChI=1S/C24H15NS/c1-26-24-13-7-6-11-22(24)17-16-20-9-3-2-8-19(20)14-15-21-10-4-5-12-23(21)18-25/h2-13H,1H3
InChI Key:
IKKGEZNAVUWMDU-UHFFFAOYSA-N
SMILES:
CSc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#N
Properties
Complexity:
644
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.093g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.451g/mol
Monoisotopic Mass:
349.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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