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Molecule
Terthiophene
CAS: 1081-34-1 · C12H8S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1081-34-1
- Molecular Formula
- C12H8S3
- Molecular Mass
- 248.40 g/mol
Identifiers
CAS Registry Number
1081-34-1
SMILES
c1csc(-c2ccc(-c3cccs3)s2)c1
InChI Key
KXSFECAJUBPPFE-UHFFFAOYSA-N
InChI
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
Names and Synonyms
- Terthiophene Synonym
- 2,2′:5′,2′′-Terthiophene Synonym
- 2,2′-Bithiophene, 5-(2-thienyl)- Synonym
- α-Terthienyl Synonym
- 2,2′:5′,2′′-Terthienyl Synonym
- α-Terthiophene Synonym
- 2,2′,2′′-Terthiophene Synonym
- α-Trithienyl Synonym
- Trithiophene Synonym
- 2,5-Di(2-thienyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.40 g/mol | CAS Common Chemistry |
| 248.39700000000002 g/mol | RDKit | |
| 248.397 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terthiophene | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1C=2SC(=CC2)C=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KXSFECAJUBPPFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 2,2′:5′,2′′-Terthiophene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.2051000000000025 | RDKit |
| 5.2051 | RDKit | |
| Molar Refractivity | 70.94500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.978813256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 248.40 g/mol. Edit any field — others recompute live.
