Cas no 61855-00-3 (5-(sulfanylmethyl)thiophene-3-carboxylic acid)

5-(sulfanylmethyl)thiophene-3-carboxylic acid structure
61855-00-3 structure
Product Name:5-(sulfanylmethyl)thiophene-3-carboxylic acid
CAS No:61855-00-3
MF:C6H6O2S2
MW:174.240639209747
CID:464563
PubChem ID:71391674
Update Time:2025-04-19

5-(sulfanylmethyl)thiophene-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Thiophenecarboxylic acid, 5-(mercaptomethyl)-
    • 5-(sulfanylmethyl)thiophene-3-carboxylic acid
    • DTXSID30813504
    • 61855-00-3
    • EN300-1288872
    • Inchi: 1S/C6H6O2S2/c7-6(8)4-1-5(2-9)10-3-4/h1,3,9H,2H2,(H,7,8)
    • InChI Key: IFHTWOWZKQWIPS-UHFFFAOYSA-N
    • SMILES: S1C=C(C(=O)O)C=C1CS

Computed Properties

  • Exact Mass: 173.98098
  • Monoisotopic Mass: 173.98092178g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 138
  • 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: 1.3
  • Topological Polar Surface Area: 66.5?2

Experimental Properties

  • PSA: 37.3

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