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Molecule
Tetrathiafulvalene
CAS: 31366-25-3 · C6H4S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31366-25-3
- Molecular Formula
- C6H4S4
- Molecular Mass
- 204.37 g/mol
Identifiers
CAS Registry Number
31366-25-3
SMILES
C1=CSC(=C2SC=CS2)S1
InChI Key
FHCPAXDKURNIOZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
Names and Synonyms
- Tetrathiafulvalene Synonym
- 1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)- Synonym
- Δ2,2′-Bi-1,3-dithiole Synonym
- 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole Synonym
- 1,4,5,8-Tetrathiafulvalene Synonym
- Tetrathiafulvalene Synonym
- TTF Synonym
- NSC 222862 Synonym
- 2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.37 g/mol | CAS Common Chemistry |
| 204.366 g/mol | RDKit | |
| 204.338 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrathiafulvalene | CAS Common Chemistry |
| Canonical SMILES | S1C=CSC1=C2SC=CS2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FHCPAXDKURNIOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.1 °C | CAS Common Chemistry |
| Name | Tetrathiafulvalene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.0154000000000005 | RDKit |
| 4.0154 | RDKit | |
| Molar Refractivity | 55.67000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 203.919584128 g/mol | RDKit |
| Boiling Point | 90 °C @ 1 Torr | CAS Common Chemistry |
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 = 204.37 g/mol. Edit any field — others recompute live.
