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Molecule
2,2'-Bithiophene
CAS: 492-97-7 · C8H6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 492-97-7
- Molecular Formula
- C8H6S2
- Molecular Mass
- 166.27 g/mol
Identifiers
CAS Registry Number
492-97-7
SMILES
c1csc(-c2cccs2)c1
InChI Key
OHZAHWOAMVVGEL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
Names and Synonyms
- 2,2'-Bithiophene Systematic Name
- 2,2′-Bithiophene Synonym
- 2,2′-Bithienyl Synonym
- 2,2′-Dithienyl Synonym
- 2,2′-Dithiophene Synonym
- 2,2′-Bisthiophene Synonym
- α-Bithiophene Synonym
- 2-(2-Thienyl)thiophene Synonym
- 2-(Thiophen-2-yl)thiophene Synonym
- 2-Thiophen-2-ylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.27 g/mol | CAS Common Chemistry |
| 166.26999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2%27-Bithiophene | CAS Common Chemistry |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=OHZAHWOAMVVGEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 2,2′-Bithiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4766000000000012 | RDKit |
| 3.4766 | RDKit | |
| Molar Refractivity | 47.63200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.991092192 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 = 166.27 g/mol. Edit any field — others recompute live.
