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5,5′-(2,5-Furandiyl)Bis[2-Thiophenemethanol]
CAS: 213261-59-7 | C14H12O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
213261-59-7
Molecular Formula:
C14H12O3S2
Molecular Mass:
292.38 g/mol
Names and Synonyms:
5,5′-(2,5-Furandiyl)Bis[2-Thiophenemethanol]
2-Thiophenemethanol, 5,5′-(2,5-furandiyl)bis-
5,5′-(2,5-Furandiyl)bis[2-thiophenemethanol]
NSC 652287
RITA
[Furan-2,5-diylbis(thiene-5,2-diyl)]dimethanol
[5-[5-[5-(Hydroxymethyl)thiophen-2-yl]furan-2-yl]thiophen-2-yl]methanol
Identifiers:
SMILES:
OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 292.38 g/mol | CAS Common Chemistry |
| 292.381 g/mol | RDKit | |
| 292.02278624400003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 77.17960000000002 | RDKit |
