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89660-73-1 | 3(2H)-Isoxazolone, 5-[[(phenylmethyl)thio]methyl]-
CAS No: 89660-73-1 Catalog No: AG0044XS MDL No:
Product Description
Catalog Number:
AG0044XS
Chemical Name:
3(2H)-Isoxazolone, 5-[[(phenylmethyl)thio]methyl]-
CAS Number:
89660-73-1
Molecular Formula:
C11H11NO2S
Molecular Weight:
221.2755
IUPAC Name:
5-(benzylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C11H11NO2S/c13-11-6-10(14-12-11)8-15-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,12,13)
InChI Key:
QRJDMCZOTZHIOQ-UHFFFAOYSA-N
SMILES:
O=c1[nH]oc(c1)CSCc1ccccc1
Properties
Complexity:
259
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:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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