(3S,4R)-3-Ethyl-4-[(1-Methyl-1H-Imidazol-5-Yl)Methyl]Dihydro-2(3H)-Thiophenone

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Properties Simple | Detailed

Formula C11H16N2OS
IUPAC Name (3s,4r)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrothiophen-2-one
Molecular Mass 224.323 g·mol−1
Heat of Formation -95.5 ± 16.7 kJ·mol−1
Dipole Moment 5.39 ± 1.08 D
Volume 279.53 Å 3
Surface Area 250.1 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4r)-3-ethyl-4-[(3-methyl-4-imidazolyl)methyl]-2-tetrahydrothiophenone
  • (3s,4r)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrothiophen-2-one
  • (3s,4r)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
  • (3s-cis)-3-ethyldihydro-4-((1-methyl-1h-imidazol-5-yl)methyl)-2(3h)-thiophenone
  • 2(3h)-thiophenone, 3-ethyldihydro-4-((1-methyl-1h-imidazol-5-yl)methyl)-, (3s-cis)-
  • 3-ethyldihydro-4-(1-methyl-1h-imidazol-5-yl)methyl-2(3h)-thiophenone dihydrogen phosphate
  • ens 213-163
  • sdz ens 163
CAS Number(s)
  • 117639-11-9
InChIKey JEKWFJIPBJGBJT-WPRPVWTQSA-N
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