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189313-71-1 | 6H-1,3,4-Oxadiazine-6,6-dicarbonitrile, 5-(ethylthio)-2-phenyl-
CAS No: 189313-71-1 Catalog No: AG002I8V MDL No:
Product Description
Catalog Number:
AG002I8V
Chemical Name:
6H-1,3,4-Oxadiazine-6,6-dicarbonitrile, 5-(ethylthio)-2-phenyl-
CAS Number:
189313-71-1
Molecular Formula:
C13H10N4OS
Molecular Weight:
270.3097
IUPAC Name:
5-ethylsulfanyl-2-phenyl-1,3,4-oxadiazine-6,6-dicarbonitrile
InChI:
InChI=1S/C13H10N4OS/c1-2-19-12-13(8-14,9-15)18-11(16-17-12)10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChI Key:
ZBJLETLQVRPDHT-UHFFFAOYSA-N
SMILES:
CCSC1=NN=C(OC1(C#N)C#N)c1ccccc1
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.058g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
270.31g/mol
Monoisotopic Mass:
270.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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