1,1',1''-[(8Z)-2,3,5,6-Tetrahydro-1H-1,4,7-Triazonine-1,4,7-Triyl]Tris(2-Methyl-2-Propanethiol)

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Properties Simple | Detailed

Formula C18H37N3S3
IUPAC Name 1-[(1s,7r,8z)-1,7-bis(2-methyl-2-sulfanyl-propyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methyl-propane-2-thiol
Molecular Mass 391.701 g·mol−1
Heat of Formation 24.0 ± 16.7 kJ·mol−1
Dipole Moment 1.97 ± 1.08 D
Volume 516.3 Å 3
Surface Area 386.62 Å 2
HOMO Energy -6.94 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(5z)-4,7-bis(2-mercapto-2-methyl-propyl)-2,3,8,9-tetrahydro-1,4,7-triazonin-1-yl]-2-methyl-propane-2-thiol
  • 1-[(5z)-4,7-bis(2-mercapto-2-methylpropyl)-2,3,8,9-tetrahydro-1,4,7-triazonin-1-yl]-2-methylpropane-2-thiol
  • 1-[(5z)-4,7-bis(2-methyl-2-sulfanyl-propyl)-2,3,8,9-tetrahydro-1,4,7-triazonin-1-yl]-2-methyl-propane-2-thiol
  • 1-[(5z)-4,7-bis(2-methyl-2-sulfanylpropyl)-2,3,8,9-tetrahydro-1,4,7-triazonin-1-yl]-2-methylpropane-2-thiol
  • n,n',n''-tris(2-methyl-(2-propanethiol))-1,4,7-triazacyclononane
  • tacn-1,4,7
CAS Number(s)
  • 141816-39-9
InChIKey XMQSRTKNEZURPE-CLFYSBASSA-N
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