S-[(3As,8Ar)-1,3A,8-Trimethyl-1,2,3,3A,8,8A-Hexahydropyrrolo[2,3-B]Indol-5-Yl] Methylcarbamothioate

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Formula C15H21N3OS
IUPAC Name s-[[(3r,3ar,4r,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl]] n-methylcarbamothioate
Molecular Mass 291.412 g·mol−1
Heat of Formation -86.3 ± 16.7 kJ·mol−1
Dipole Moment 2.84 ± 1.08 D
Volume 359.0 Å 3
Surface Area 307.92 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • carbamothioic acid, methyl-, s-(1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl) ester, (3as-cis)-
  • methylaminomethanethioic acid s-[[(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl]] ester
  • s-[[(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl]] methylaminomethanethioate
  • thioeserine
CAS Number(s)
  • 61562-64-9
InChIKey VKXLONTUCGLYOR-HIFRSBDPSA-N
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