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89661-23-4 | 3(2H)-Isoxazolone, 5-[(ethylsulfinyl)methyl]-
CAS No: 89661-23-4 Catalog No: AG0044WU MDL No:
Product Description
Catalog Number:
AG0044WU
Chemical Name:
3(2H)-Isoxazolone, 5-[(ethylsulfinyl)methyl]-
CAS Number:
89661-23-4
Molecular Formula:
C6H9NO3S
Molecular Weight:
175.2056
IUPAC Name:
5-(ethylsulfinylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C6H9NO3S/c1-2-11(9)4-5-3-6(8)7-10-5/h3H,2,4H2,1H3,(H,7,8)
InChI Key:
NCSXTFKPXUXJQS-UHFFFAOYSA-N
SMILES:
CCS(=O)Cc1cc(=O)[nH]o1
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.03g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.202g/mol
Monoisotopic Mass:
175.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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