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89030-29-5 | 2H-Pyran-2-one, 5,6-dihydro-4-methyl-3-(phenylthio)-
CAS No: 89030-29-5 Catalog No: AG0042QE MDL No:
Product Description
Catalog Number:
AG0042QE
Chemical Name:
2H-Pyran-2-one, 5,6-dihydro-4-methyl-3-(phenylthio)-
CAS Number:
89030-29-5
Molecular Formula:
C12H12O2S
Molecular Weight:
220.2875
IUPAC Name:
4-methyl-5-phenylsulfanyl-2,3-dihydropyran-6-one
InChI:
InChI=1S/C12H12O2S/c1-9-7-8-14-12(13)11(9)15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI Key:
UDMXERYKGQSWGY-UHFFFAOYSA-N
SMILES:
CC1=C(Sc2ccccc2)C(=O)OCC1
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.286g/mol
Monoisotopic Mass:
220.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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