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89660-81-1 | 3(2H)-Isoxazolone, 5-[[[(4-methoxyphenyl)methyl]thio]methyl]-
CAS No: 89660-81-1 Catalog No: AG0044W7 MDL No:
Product Description
Catalog Number:
AG0044W7
Chemical Name:
3(2H)-Isoxazolone, 5-[[[(4-methoxyphenyl)methyl]thio]methyl]-
CAS Number:
89660-81-1
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
IUPAC Name:
5-[(4-methoxyphenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
InChI:
InChI=1S/C12H13NO3S/c1-15-10-4-2-9(3-5-10)7-17-8-11-6-12(14)13-16-11/h2-6H,7-8H2,1H3,(H,13,14)
InChI Key:
KNDJKAXHPRSKBP-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CSCc1o[nH]c(=O)c1
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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