Cas no 159846-13-6 (1,3-Dithiole-2-thione, 4,5-bis(octadecylthio)-)

1,3-Dithiole-2-thione, 4,5-bis(octadecylthio)- structure
159846-13-6 structure
Product Name:1,3-Dithiole-2-thione, 4,5-bis(octadecylthio)-
CAS No:159846-13-6
MF:C39H74S5
MW:703.329865932465
CID:1339204
PubChem ID:15696532
Update Time:2025-04-20

1,3-Dithiole-2-thione, 4,5-bis(octadecylthio)- Chemical and Physical Properties

Names and Identifiers

    • 1,3-Dithiole-2-thione, 4,5-bis(octadecylthio)-
    • 4,5-bis(octadecylsulfanyl)-1,3-dithiole-2-thione
    • 159846-13-6
    • 4,5-Bis(octadecylsulfanyl)-2H-1,3-dithiole-2-thione
    • DTXSID70576989
    • Inchi: 1S/C39H74S5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38(44-39(40)43-37)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
    • InChI Key: GQNOJXPUQSWULI-UHFFFAOYSA-N
    • SMILES: S(C1=C(SC(=S)S1)SCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

Computed Properties

  • Exact Mass: 702.43992
  • Monoisotopic Mass: 702.43940823g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 36
  • Complexity: 594
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 21.1
  • Topological Polar Surface Area: 133?2

Experimental Properties

  • PSA: 0
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