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102285-67-6 | 2H-Pyran-3(6H)-one, 6-hydroxy-2-methyl-2-[4-(phenylthio)phenyl]-
CAS No: 102285-67-6 Catalog No: AG000749 MDL No:
Product Description
Catalog Number:
AG000749
Chemical Name:
2H-Pyran-3(6H)-one, 6-hydroxy-2-methyl-2-[4-(phenylthio)phenyl]-
CAS Number:
102285-67-6
Molecular Formula:
C18H16O3S
Molecular Weight:
312.3828
IUPAC Name:
2-hydroxy-6-methyl-6-(4-phenylsulfanylphenyl)-2H-pyran-5-one
InChI:
InChI=1S/C18H16O3S/c1-18(16(19)11-12-17(20)21-18)13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-12,17,20H,1H3
InChI Key:
BDFXTPRIYYOAQN-UHFFFAOYSA-N
SMILES:
OC1C=CC(=O)C(O1)(C)c1ccc(cc1)Sc1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.082g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.383g/mol
Monoisotopic Mass:
312.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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