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Molecule
2,2′-Dithiobis[Thiophene]
CAS: 6911-51-9 · C8H6S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6911-51-9
- Molecular Formula
- C8H6S4
- Molecular Mass
- 230.40 g/mol
Identifiers
CAS Registry Number
6911-51-9
SMILES
c1csc(SSc2cccs2)c1
InChI Key
YOLFWWMPGNMXFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H
Names and Synonyms
- 2,2′-Dithiobis[Thiophene] Systematic Name
- Thiophene, 2,2′-dithiobis- Synonym
- Thiophene, 2,2′-dithiodi- Synonym
- 2,2′-Dithiobis[thiophene] Synonym
- α,α′-Dithienyl disulfide Synonym
- 2,2′-Bis(thienyl) disulfide Synonym
- Di-2-thienyl disulfide Synonym
- Bis(2-thienyl) disulfide Synonym
- 1,2-Di(thien-2-yl)disulfane Synonym
- 2,2′-Dithiodithiophene Synonym
- 2-(Thiophen-2-yldisulfanyl)thiophene Synonym
- 2-Thienyl disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.40 g/mol | CAS Common Chemistry |
| 230.40400000000002 g/mol | RDKit | |
| 230.404 g/mol | RDKit | |
| Canonical SMILES | S(SC=1SC=CC1)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=YOLFWWMPGNMXFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2,2′-Dithiobis[thiophene] | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.609000000000002 | RDKit |
| 4.609 | RDKit | |
| Molar Refractivity | 60.352000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.935234192 g/mol | RDKit |
| Boiling Point | 115-145 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 230.40 g/mol. Edit any field — others recompute live.
