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89660-86-6 | 3(2H)-Isoxazolone, 5-[[(2-methylphenyl)thio]methyl]-
CAS No: 89660-86-6 Catalog No: AG0044W5 MDL No:
Product Description
Catalog Number:
AG0044W5
Chemical Name:
3(2H)-Isoxazolone, 5-[[(2-methylphenyl)thio]methyl]-
CAS Number:
89660-86-6
Molecular Formula:
C11H11NO2S
Molecular Weight:
221.2755
IUPAC Name:
5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
InChI:
InChI=1S/C11H11NO2S/c1-8-4-2-3-5-10(8)15-7-9-6-11(13)12-14-9/h2-6H,7H2,1H3,(H,12,13)
InChI Key:
ZLIHXEHDBBEFFA-UHFFFAOYSA-N
SMILES:
Cc1ccccc1SCc1o[nH]c(=O)c1
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.274g/mol
Monoisotopic Mass:
221.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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