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80276-37-5 | 2,4-Thiazolidinedione, 5-[2-(4-methylphenyl)-2-oxoethyl]-
CAS No: 80276-37-5 Catalog No: AG008N33 MDL No:
Product Description
Catalog Number:
AG008N33
Chemical Name:
2,4-Thiazolidinedione, 5-[2-(4-methylphenyl)-2-oxoethyl]-
CAS Number:
80276-37-5
Molecular Formula:
C12H11NO3S
Molecular Weight:
249.2856
IUPAC Name:
5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
InChI:
InChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)9(14)6-10-11(15)13-12(16)17-10/h2-5,10H,6H2,1H3,(H,13,15,16)
InChI Key:
HMVHMJIVKLAVKE-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CC1SC(=O)NC1=O
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.284g/mol
Monoisotopic Mass:
249.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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