6-(2,4-Cyclohexadien-1-Ylmethyl)-7-Thia-2,4-Diazabicyclo[4.1.0]Hepta-1,3-Dien-5-One

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Formula C11H10N2OS
IUPAC Name (6s)-6-[[(1r)-cyclohexa-2,4-dien-1-yl]methyl]-7-thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dien-5-one
Molecular Mass 218.275 g·mol−1
Heat of Formation 364.9 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 251.16 Å 3
Surface Area 221.66 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
InChIKey HVSIKZCKLATJAR-KCJUWKMLSA-N
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