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89660-88-8 | 3(2H)-Isoxazolone, 5-[[(4-methoxyphenyl)thio]methyl]-
CAS No: 89660-88-8 Catalog No: AG0044W4 MDL No:
Product Description
Catalog Number:
AG0044W4
Chemical Name:
3(2H)-Isoxazolone, 5-[[(4-methoxyphenyl)thio]methyl]-
CAS Number:
89660-88-8
Molecular Formula:
C11H11NO3S
Molecular Weight:
237.2749
IUPAC Name:
5-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazol-3-one
InChI:
InChI=1S/C11H11NO3S/c1-14-8-2-4-10(5-3-8)16-7-9-6-11(13)12-15-9/h2-6H,7H2,1H3,(H,12,13)
InChI Key:
XYNAQZBFNSANHI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)SCc1o[nH]c(=O)c1
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.046g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.273g/mol
Monoisotopic Mass:
237.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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