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89660-67-3 | 3(2H)-Isoxazolone, 5-[[(1,1-dimethylethyl)thio]methyl]-
CAS No: 89660-67-3 Catalog No: AG0088MY MDL No:
Product Description
Catalog Number:
AG0088MY
Chemical Name:
3(2H)-Isoxazolone, 5-[[(1,1-dimethylethyl)thio]methyl]-
CAS Number:
89660-67-3
Molecular Formula:
C8H13NO2S
Molecular Weight:
187.2593
IUPAC Name:
5-(tert-butylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C8H13NO2S/c1-8(2,3)12-5-6-4-7(10)9-11-6/h4H,5H2,1-3H3,(H,9,10)
InChI Key:
RGEDRMJZNAPIIM-UHFFFAOYSA-N
SMILES:
CC(SCc1o[nH]c(=O)c1)(C)C
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.067g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
187.257g/mol
Monoisotopic Mass:
187.067g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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