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89660-79-7 | 3(2H)-Isoxazolone, 5-[[[(2-methylphenyl)methyl]thio]methyl]-
CAS No: 89660-79-7 Catalog No: AG0044W8 MDL No:
Product Description
Catalog Number:
AG0044W8
Chemical Name:
3(2H)-Isoxazolone, 5-[[[(2-methylphenyl)methyl]thio]methyl]-
CAS Number:
89660-79-7
Molecular Formula:
C12H13NO2S
Molecular Weight:
235.3021
IUPAC Name:
5-[(2-methylphenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
InChI:
InChI=1S/C12H13NO2S/c1-9-4-2-3-5-10(9)7-16-8-11-6-12(14)13-15-11/h2-6H,7-8H2,1H3,(H,13,14)
InChI Key:
HKHUKCGLZJQTJD-UHFFFAOYSA-N
SMILES:
O=c1[nH]oc(c1)CSCc1ccccc1C
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.067g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.301g/mol
Monoisotopic Mass:
235.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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