N-[(2Z)-3-(Hexyldisulfanyl)-5-Hydroxy-2-Penten-2-Yl]-N-[(2-Methyl-6-Oxo-1,6-Dihydro-5-Pyrimidinyl)Methyl]Formamide

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Properties Simple | Detailed

Formula C18H29N3O3S2
IUPAC Name n-[(z)-2-(hexyldisulfanyl)-4-hydroxy-1-methyl-but-1-enyl]-n-[(2-methyl-6-oxo-1h-pyrimidin-5-yl)methyl]formamide
Molecular Mass 399.571 g·mol−1
Heat of Formation -589.9 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 495.27 Å 3
Surface Area 394.82 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(z)-2-hexyldisulfanyl-4-hydroxy-1-methyl-but-1-enyl]-n-[(2-methyl-4-oxo-3h-pyrimidin-5-yl)methyl]formamide
  • n-[(z)-2-hexyldisulfanyl-4-hydroxy-1-methylbut-1-enyl]-n-[(2-methyl-4-oxo-3h-pyrimidin-5-yl)methyl]formamide
  • n-[(z)-3-hexyldisulfanyl-5-hydroxypent-2-en-2-yl]-n-[(2-methyl-4-oxo-3h-pyrimidin-5-yl)methyl]formamide
  • oxythiamine hexyl disulfide
CAS Number(s)
  • 84714-58-9
InChIKey AKEQOFQWMMESDW-VKAVYKQESA-N
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