S-{3-[(3-Aminopropyl)Amino]Propyl} Dihydrogen Phosphorothioate

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Properties Simple | Detailed

Formula C6H17N2O3PS
IUPAC Name 3-azaniumylpropyl(3-phosphonatosulfanylpropyl)ammonium
Molecular Mass 228.250 g·mol−1
Heat of Formation -846.6 ± 16.7 kJ·mol−1
Dipole Moment 4.19 ± 1.08 D
Volume 269.51 Å 3
Surface Area 268.31 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • 1-propanethiol, 3-((3-aminopropyl)amino)-, dihydrogen phosphate
  • 1-propanethiol, 3-((3-aminopropyl)amino)-, dihydrogen phosphate (ester) (9ci)
  • 1-propanethiol, 3-[(3-aminopropyl)amino]-, dihydrogen phosphate (ester)
  • [3-(3-aminopropylamino)propylthio]phosphonic acid
  • phosphorothioic acid, s-(3-(3-aminopropylamino)propyl) ester
  • phosphorothioic acid, s-[3-[(3-aminopropyl)amino]propyl] ester
  • phosphorothioic acid, s-[3-[(3-aminopropyl)amino]propyl]- ester
  • s-(3-((3-aminopropyl)amino)propyl) dihydrogen phosphorothioate
  • s-2-(3-aminopropylamino)propyl phosphorothioic acid
  • s-[3-[(3-aminopropyl)amino]propyl] dihydrogen phosphorothioate
  • s-omega-(3-aminopropylamino)propyl dihydrogen phosphorothioate
  • wr 44923
CAS Number(s)
  • 20709-39-1
InChIKey FVJTYCJHQHSYGS-UHFFFAOYSA-N
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