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140454-99-5 | Ethanone, 2-[(5-amino-3-methyl-4-isoxazolyl)thio]-1-phenyl-
CAS No: 140454-99-5 Catalog No: AG001CGY MDL No:
Product Description
Catalog Number:
AG001CGY
Chemical Name:
Ethanone, 2-[(5-amino-3-methyl-4-isoxazolyl)thio]-1-phenyl-
CAS Number:
140454-99-5
Molecular Formula:
C12H12N2O2S
Molecular Weight:
248.3009
IUPAC Name:
2-[(5-amino-3-methyl-1,2-oxazol-4-yl)sulfanyl]-1-phenylethanone
InChI:
InChI=1S/C12H12N2O2S/c1-8-11(12(13)16-14-8)17-7-10(15)9-5-3-2-4-6-9/h2-6H,7,13H2,1H3
InChI Key:
XWBYCROQFZEVGL-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CSc1c(N)onc1C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.3g/mol
Monoisotopic Mass:
248.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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