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13004-86-9 | 3-Pentanone, 1,5-diphenyl-1,5-bis(phenylthio)-
CAS No: 13004-86-9 Catalog No: AG000TY2 MDL No:
Product Description
Catalog Number:
AG000TY2
Chemical Name:
3-Pentanone, 1,5-diphenyl-1,5-bis(phenylthio)-
CAS Number:
13004-86-9
Molecular Formula:
C29H26OS2
Molecular Weight:
454.6461
IUPAC Name:
1,5-diphenyl-1,5-bis(phenylsulfanyl)pentan-3-one
InChI:
InChI=1S/C29H26OS2/c30-25(21-28(23-13-5-1-6-14-23)31-26-17-9-3-10-18-26)22-29(24-15-7-2-8-16-24)32-27-19-11-4-12-20-27/h1-20,28-29H,21-22H2
InChI Key:
GUOIAKFCEQKYMW-UHFFFAOYSA-N
SMILES:
O=C(CC(c1ccccc1)Sc1ccccc1)CC(c1ccccc1)Sc1ccccc1
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.143g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.646g/mol
Monoisotopic Mass:
454.143g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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