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114361-51-2 | 2H-Pyran-5-acetic acid, 3-cyano-4-(methylthio)-2-oxo-6-phenyl-
CAS No: 114361-51-2 Catalog No: AG000B5T MDL No:
Product Description
Catalog Number:
AG000B5T
Chemical Name:
2H-Pyran-5-acetic acid, 3-cyano-4-(methylthio)-2-oxo-6-phenyl-
CAS Number:
114361-51-2
Molecular Formula:
C15H11NO4S
Molecular Weight:
301.3171
IUPAC Name:
2-(5-cyano-4-methylsulfanyl-6-oxo-2-phenylpyran-3-yl)acetic acid
InChI:
InChI=1S/C15H11NO4S/c1-21-14-10(7-12(17)18)13(9-5-3-2-4-6-9)20-15(19)11(14)8-16/h2-6H,7H2,1H3,(H,17,18)
InChI Key:
YFGFHEAKZPTGAQ-UHFFFAOYSA-N
SMILES:
CSc1c(CC(=O)O)c(oc(=O)c1C#N)c1ccccc1
Properties
Complexity:
576
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.041g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.316g/mol
Monoisotopic Mass:
301.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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