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Home > Nitro Compounds > 87740-74-7
87740-74-7 | 6H-1,3-Thiazine-5-carbonitrile, 4-(ethylthio)-2-(4-nitrophenyl)-6-oxo-
CAS No: 87740-74-7 Catalog No: AG004FMG MDL No:
Product Description
Catalog Number:
AG004FMG
Chemical Name:
6H-1,3-Thiazine-5-carbonitrile, 4-(ethylthio)-2-(4-nitrophenyl)-6-oxo-
CAS Number:
87740-74-7
Molecular Formula:
C13H9N3O3S2
Molecular Weight:
319.3589
IUPAC Name:
4-ethylsulfanyl-2-(4-nitrophenyl)-6-oxo-1,3-thiazine-5-carbonitrile
InChI:
InChI=1S/C13H9N3O3S2/c1-2-20-12-10(7-14)13(17)21-11(15-12)8-3-5-9(6-4-8)16(18)19/h3-6H,2H2,1H3
InChI Key:
NBERLHSUHHAHPT-UHFFFAOYSA-N
SMILES:
CCSc1nc(sc(=O)c1C#N)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.009g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.353g/mol
Monoisotopic Mass:
319.009g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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