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113544-17-5 | 4H-Thiopyran-4-one, 2-phenyl-6-[(phenylmethyl)thio]-
CAS No: 113544-17-5 Catalog No: AG0008YT MDL No:
Product Description
Catalog Number:
AG0008YT
Chemical Name:
4H-Thiopyran-4-one, 2-phenyl-6-[(phenylmethyl)thio]-
CAS Number:
113544-17-5
Molecular Formula:
C18H14OS2
Molecular Weight:
310.4332
IUPAC Name:
2-benzylsulfanyl-6-phenylthiopyran-4-one
InChI:
InChI=1S/C18H14OS2/c19-16-11-17(15-9-5-2-6-10-15)21-18(12-16)20-13-14-7-3-1-4-8-14/h1-12H,13H2
InChI Key:
QOVORVYWQXNVBY-UHFFFAOYSA-N
SMILES:
O=c1cc(SCc2ccccc2)sc(c1)c1ccccc1
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.049g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.429g/mol
Monoisotopic Mass:
310.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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