Cas no 1680-29-1 (Decanethioic acid, S-methyl ester)

Decanethioic acid, S-methyl ester structure
1680-29-1 structure
Product Name:Decanethioic acid, S-methyl ester
CAS No:1680-29-1
MF:C11H22OS
MW:202.356782436371
CID:95680
PubChem ID:6429307
Update Time:2025-04-18

Decanethioic acid, S-methyl ester Chemical and Physical Properties

Names and Identifiers

    • Decanethioic acid, S-methyl ester
    • S-methyl decanethioate
    • SCHEMBL13636538
    • ZEBQAJHDEMWJOU-UHFFFAOYSA-N
    • 1680-29-1
    • S-methylthiodecanoate
    • DTXSID80423910
    • Inchi: 1S/C11H22OS/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
    • InChI Key: ZEBQAJHDEMWJOU-UHFFFAOYSA-N
    • SMILES: S(C)C(CCCCCCCCC)=O

Computed Properties

  • Exact Mass: 202.13926
  • Monoisotopic Mass: 202.13913649g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 9
  • Complexity: 123
  • 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: 5
  • Topological Polar Surface Area: 42.4?2

Experimental Properties

  • Density: 0.914
  • Boiling Point: 266.8°C at 760 mmHg
  • Flash Point: 99.6°C
  • Refractive Index: 1.463
  • PSA: 17.07
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