1,3-Dimethyl-1H-Pyrimido[5,4-B][1,4]Thiazine-2,4,7(3H,6H,8H)-Trione

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Properties Simple | Detailed

Formula C8H9N3O3S
IUPAC Name 1,3-dimethyl-8h-pyrimido[5,4-b][1,4]thiazine-2,4,7-trione
Molecular Mass 227.240 g·mol−1
Heat of Formation -461.6 ± 16.7 kJ·mol−1
Dipole Moment 3.61 ± 1.08 D
Volume 236.67 Å 3
Surface Area 221.61 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-8h-pyrimido[6,5-e][1,4]thiazine-2,4,7-trione
CAS Number(s)
  • 1781-12-0
InChIKey ZSEYUHYQPBVNAN-UHFFFAOYSA-N
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