S-7H-Purin-6-Yl (2-Chloroethyl)Carbamothioate

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Properties Simple | Detailed

Formula C8H8ClN5OS
IUPAC Name s-purin-7-ium-6-yl n-(2-chloroethyl)carbamothioate
Molecular Mass 257.700 g·mol−1
Heat of Formation 71.7 ± 16.7 kJ·mol−1
Dipole Moment 3.45 ± 1.08 D
Volume 269.84 Å 3
Surface Area 246.49 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -1.49 ± eV
Point Group Symmetry C1
Synonyms
  • (2-chloroethylamino)methanethioic acid s-(7h-purin-6-yl) ester
  • 6-(n-(2-chloroethyl)carbamoyl)thio purine
  • carbamothioic acid, (2-chloroethyl)-, s-1h-purin-6-yl ester
  • cloturin
  • n-(2-chloroethyl)thiocarbamic acid 6-purinyl ester
  • s-(7h-purin-6-yl) (2-chloroethylamino)methanethioate
  • s-1h-purin-6-yl (2-chloroethyl)carbamothioate
  • vufb-15686
CAS Number(s)
  • 104789-46-0
InChIKey OQBORDVFGPUGDV-UHFFFAOYSA-N
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