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Molecule
5,5′-(2,5-Furandiyl)Bis[2-Thiophenemethanol]
CAS: 213261-59-7 · C14H12O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 213261-59-7
- Molecular Formula
- C14H12O3S2
- Molecular Mass
- 292.38 g/mol
Identifiers
CAS Registry Number
213261-59-7
SMILES
OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1
InChI Key
KZENBFUSKMWCJF-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2
Names and Synonyms
- 5,5′-(2,5-Furandiyl)Bis[2-Thiophenemethanol] Synonym
- 2-Thiophenemethanol, 5,5′-(2,5-furandiyl)bis- Synonym
- 5,5′-(2,5-Furandiyl)bis[2-thiophenemethanol] Synonym
- NSC 652287 Synonym
- RITA Synonym
- [Furan-2,5-diylbis(thiene-5,2-diyl)]dimethanol Synonym
- [5-[5-[5-(Hydroxymethyl)thiophen-2-yl]furan-2-yl]thiophen-2-yl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.38 g/mol | CAS Common Chemistry |
| 292.381 g/mol | RDKit | |
| 292.367 g/mol | chempirical lib | |
| Canonical SMILES | OCC=1SC(=CC1)C=2OC(=CC2)C=3SC(=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZENBFUSKMWCJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,5′-(2,5-Furandiyl)bis[2-thiophenemethanol] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| LogP | 3.721200000000002 | RDKit |
| 3.7212 | RDKit | |
| Molar Refractivity | 77.17960000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 292.02278624400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 292.38 g/mol. Edit any field — others recompute live.
