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Substance Name: Cholest-5-ene-3-thiol, 3-carbamimidothioate, (3beta)-, 4-methylbenzenesulfonate (1:1)
RN: 63469-10-3
InChIKey: DPHWECFLLPULBR-SSFSVUPHSA-N

Molecular Formula

  • C28-H48-N2-S.C7-H8-O3-S

Molecular Weight

  • 616.97
 
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Names and Synonyms

Synonym

  • EINECS 264-259-3

Systematic Names

  • Cholest-5-ene-3-thiol, 3-carbamimidothioate, (3beta)-, 4-methylbenzenesulfonate (1:1)
  • Cholest-5-ene-3-thiol, carbamimidothioate, (3beta)-, mono(4-methylbenzenesulfonate)
  • O-(Thiocarbamimidoyl)-O-(toluene-p-sulphonyl)cholest-5-ene-3beta-thiol

Registry Numbers

CAS Registry Number

  • 63469-10-3

System Generated Number

  • 0063469103

Molecular Formulas

Molecular Formula

  • C28-H48-N2-S.C7-H8-O3-S

Molecular Formula Fragments

  • C28-H48-N2-S
  • C7-H8-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C28H48N2S.C7H8O3S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5;1-6-2-4-7(5-3-6)11(8,9)10/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H3,29,30);2-5H,1H3,(H,8,9,10)/t19-,21+,22+,23-,24+,25+,27+,28-;/m1./s1

InChIKey

DPHWECFLLPULBR-SSFSVUPHSA-N

Smiles

C[C@@]12C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(CC[C@H]23)C)[C@H](C)CCCC(C)C)C[C@@H](SC(N)=N)CC1.c1cc(ccc1C)S(=O)(=O)O