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89660-65-1 | 3(2H)-Isoxazolone, 5-[[(1-methylethyl)thio]methyl]-
CAS No: 89660-65-1 Catalog No: AG0088MZ MDL No:
Product Description
Catalog Number:
AG0088MZ
Chemical Name:
3(2H)-Isoxazolone, 5-[[(1-methylethyl)thio]methyl]-
CAS Number:
89660-65-1
Molecular Formula:
C7H11NO2S
Molecular Weight:
173.2327
IUPAC Name:
5-(propan-2-ylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C7H11NO2S/c1-5(2)11-4-6-3-7(9)8-10-6/h3,5H,4H2,1-2H3,(H,8,9)
InChI Key:
WDCTXKLVBBWBDY-UHFFFAOYSA-N
SMILES:
CC(SCc1o[nH]c(=O)c1)C
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
173.23g/mol
Monoisotopic Mass:
173.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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