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918108-01-7 | 3(2H)-Isothiazolone, 2-[(4-benzoylphenyl)methyl]-
CAS No: 918108-01-7 Catalog No: AG0069YM MDL No:
Product Description
Catalog Number:
AG0069YM
Chemical Name:
3(2H)-Isothiazolone, 2-[(4-benzoylphenyl)methyl]-
CAS Number:
918108-01-7
Molecular Formula:
C17H13NO2S
Molecular Weight:
295.3556
IUPAC Name:
2-[(4-benzoylphenyl)methyl]-1,2-thiazol-3-one
InChI:
InChI=1S/C17H13NO2S/c19-16-10-11-21-18(16)12-13-6-8-15(9-7-13)17(20)14-4-2-1-3-5-14/h1-11H,12H2
InChI Key:
KZVPNKKYSLEYKO-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)c1ccc(cc1)Cn1sccc1=O
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.067g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.356g/mol
Monoisotopic Mass:
295.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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