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89660-64-0 | 3(2H)-Isoxazolone, 5-[(propylthio)methyl]-
CAS No: 89660-64-0 Catalog No: AG0088N0 MDL No:
Product Description
Catalog Number:
AG0088N0
Chemical Name:
3(2H)-Isoxazolone, 5-[(propylthio)methyl]-
CAS Number:
89660-64-0
Molecular Formula:
C7H11NO2S
Molecular Weight:
173.2327
IUPAC Name:
5-(propylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C7H11NO2S/c1-2-3-11-5-6-4-7(9)8-10-6/h4H,2-3,5H2,1H3,(H,8,9)
InChI Key:
DUHCALASCKTQRB-UHFFFAOYSA-N
SMILES:
CCCSCc1cc(=O)[nH]o1
Properties
Complexity:
179
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:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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