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Dithieno[3,2-B:2′,3′-D]Thiophene-2,6-Dicarboxylic Acid
CAS: 502764-53-6 | C10H4O4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
502764-53-6
Molecular Formula:
C10H4O4S3
Molecular Mass:
284.34 g/mol
Names and Synonyms:
Dithieno[3,2-B:2′,3′-D]Thiophene-2,6-Dicarboxylic Acid
Dithieno[3,2-b:2′,3′-d]thiophene-2,6-dicarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2sc3cc(C(=O)O)sc3c2s1
InChI:
InChI=1S/C10H4O4S3/c11-9(12)5-1-3-7(16-5)8-4(15-3)2-6(17-8)10(13)14/h1-2H,(H,11,12)(H,13,14)
Key Properties
Melting Point
>300 °C @ Solvent: Water, Diethyl ether, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.34 g/mol | CAS Common Chemistry |
| 284.339 g/mol | RDKit | |
| 283.927171608 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC2=C(SC=3C=C(SC32)C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H4O4S3/c11-9(12)5-1-3-7(16-5)8-4(15-3)2-6(17-8)10(13)14/h1-2H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XQMFYBSHBCPMBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Water, Diethyl ether, Methanol | CAS Common Chemistry |
| Name | Dithieno[3,2-b:2′,3′-d]thiophene-2,6-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.5739 | RDKit |
| Molar Refractivity | 69.00360000000002 | RDKit |
