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89660-70-8 | 3(2H)-Isoxazolone, 5-[(2-propenylthio)methyl]-
CAS No: 89660-70-8 Catalog No: AG0044X1 MDL No:
Product Description
Catalog Number:
AG0044X1
Chemical Name:
3(2H)-Isoxazolone, 5-[(2-propenylthio)methyl]-
CAS Number:
89660-70-8
Molecular Formula:
C7H9NO2S
Molecular Weight:
171.2169
IUPAC Name:
5-(prop-2-enylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C7H9NO2S/c1-2-3-11-5-6-4-7(9)8-10-6/h2,4H,1,3,5H2,(H,8,9)
InChI Key:
KQJPSDOUSQAZFF-UHFFFAOYSA-N
SMILES:
C=CCSCc1cc(=O)[nH]o1
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.035g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.214g/mol
Monoisotopic Mass:
171.035g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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