5-Cyano-1-benzothiophene-2-carboxylic acid - CAS 154650-76-7
Catalog: |
BB055694 |
Product Name: |
5-Cyano-1-benzothiophene-2-carboxylic acid |
CAS: |
154650-76-7 |
Synonyms: |
5-Cyano-1-benzothiophene-2-carboxylic acid; 5-cyanobenzo[b]thiophene-2-carboxylic acid; 5-cyanobenzothiophene-2-carboxylic Acid; 5-cyanobenzothiophen-2-carboxylic acid; 5-Cyano-1-benzothiophene-2-carboxylicacid |
IUPAC Name: | 5-cyano-1-benzothiophene-2-carboxylic acid |
Description: | 5-Cyano-1-benzothiophene-2-carboxylic acid |
Molecular Weight: | 203.22 |
Molecular Formula: | C10H5NO2S |
Canonical SMILES: | C1=CC2=C(C=C1C#N)C=C(S2)C(=O)O |
InChI: | InChI=1S/C10H5NO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4H,(H,12,13) |
InChI Key: | ZYPDMDQLHAAUOJ-UHFFFAOYSA-N |
Complexity: | 296 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 203.00409958 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 203.00409958 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 89.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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