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89660-71-9 | 3(2H)-Isoxazolone, 5-[[(2-methyl-2-propenyl)thio]methyl]-
CAS No: 89660-71-9 Catalog No: AG0044XT MDL No:
Product Description
Catalog Number:
AG0044XT
Chemical Name:
3(2H)-Isoxazolone, 5-[[(2-methyl-2-propenyl)thio]methyl]-
CAS Number:
89660-71-9
Molecular Formula:
C8H11NO2S
Molecular Weight:
185.2434
IUPAC Name:
5-(2-methylprop-2-enylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C8H11NO2S/c1-6(2)4-12-5-7-3-8(10)9-11-7/h3H,1,4-5H2,2H3,(H,9,10)
InChI Key:
WSZGRSSGVLGNFN-UHFFFAOYSA-N
SMILES:
CC(=C)CSCc1cc(=O)[nH]o1
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
185.241g/mol
Monoisotopic Mass:
185.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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