Cas no 13771-70-5 (5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester)

5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester structure
13771-70-5 structure
Product Name:5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester
CAS No:13771-70-5
MF:C11H9IO2S
MW:332.157434225082
CID:2772323
PubChem ID:12094044
Update Time:2025-04-21

5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester Chemical and Physical Properties

Names and Identifiers

    • BZSXRTIPOXRLPU-UHFFFAOYSA-N
    • Benzo[b]thiophene-2-carboxylic acid, 5-iodo-, ethyl ester
    • 13771-70-5
    • SCHEMBL1882906
    • 5-iodo -benzo[b]thiophene-2-carboxylic acid ethyl ester
    • 5-iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester
    • ethyl 5-iodobenzo[b]thiophene-2-carboxylate
    • DTXSID90477429
    • 5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester
    • Inchi: 1S/C11H9IO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
    • InChI Key: BZSXRTIPOXRLPU-UHFFFAOYSA-N
    • SMILES: IC1C=CC2=C(C=1)C=C(C(=O)OCC)S2

Computed Properties

  • Exact Mass: 331.93680Da
  • Monoisotopic Mass: 331.93680Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 247
  • 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: 4.1
  • Topological Polar Surface Area: 54.5?2
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