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89645-40-9 | Propanedinitrile, [[2-(acetyloxy)-3-indolizinyl](methylthio)methylene]-
CAS No: 89645-40-9 Catalog No: AG003VKG MDL No:
Product Description
Catalog Number:
AG003VKG
Chemical Name:
Propanedinitrile, [[2-(acetyloxy)-3-indolizinyl](methylthio)methylene]-
CAS Number:
89645-40-9
Molecular Formula:
C15H11N3O2S
Molecular Weight:
297.3317
IUPAC Name:
[3-(2,2-dicyano-1-methylsulfanylethenyl)indolizin-2-yl] acetate
InChI:
InChI=1S/C15H11N3O2S/c1-10(19)20-13-7-12-5-3-4-6-18(12)14(13)15(21-2)11(8-16)9-17/h3-7H,1-2H3
InChI Key:
YVFVQTDGJZMCAE-UHFFFAOYSA-N
SMILES:
CSC(=C(C#N)C#N)c1c(OC(=O)C)cc2n1cccc2
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.057g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.332g/mol
Monoisotopic Mass:
297.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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