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89660-80-0 | 3(2H)-Isoxazolone, 5-[[[(4-methylphenyl)methyl]thio]methyl]-
CAS No: 89660-80-0 Catalog No: AG0088MV MDL No:
Product Description
Catalog Number:
AG0088MV
Chemical Name:
3(2H)-Isoxazolone, 5-[[[(4-methylphenyl)methyl]thio]methyl]-
CAS Number:
89660-80-0
Molecular Formula:
C12H13NO2S
Molecular Weight:
235.3021
IUPAC Name:
5-[(4-methylphenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
InChI:
InChI=1S/C12H13NO2S/c1-9-2-4-10(5-3-9)7-16-8-11-6-12(14)13-15-11/h2-6H,7-8H2,1H3,(H,13,14)
InChI Key:
KKRTUHQRGZBHQH-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)CSCc1o[nH]c(=O)c1
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.067g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.301g/mol
Monoisotopic Mass:
235.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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