5-Isopropyl-2-((Methylthiomethyl)Thio)-6-(Benzyl)Pyrimidin-4(1H)-One

Molecule SVG Image

Properties Simple | Detailed

Formula C16H21N2OS2+
IUPAC Name 6-benzyl-5-isopropyl-2-(methylsulfanylmethylsulfanyl)pyrimidin-1-ium-3-id-4-one
Molecular Mass 321.481 g·mol−1
Heat of Formation 6.2 ± 16.7 kJ·mol−1
Dipole Moment 6.42 ± 1.08 D
Volume 390.31 Å 3
Surface Area 343.55 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 5-isopropyl-2-(methylsulfanylmethylsulfanyl)-6-(phenylmethyl)-1h-pyrimidin-4-one
  • 5-isopropyl-2-[(methylthio)methylthio]-6-(phenylmethyl)-1h-pyrimidin-4-one
  • 5-isopropyl-2-[(methylthiomethyl)thio]-6-(benzyl)-pyrimidin-4-(1h)-one
  • 6-(benzyl)-5-isopropyl-2-[(methylthio)methylthio]-1h-pyrimidin-4-one
  • mc 1142
InChIKey XLGHKMOZFKHHSR-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N