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Molecule
Toluene-3,4-Dithiol
CAS: 496-74-2 · C7H8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-74-2
- Molecular Formula
- C7H8S2
- Molecular Mass
- 156.28 g/mol
Identifiers
CAS Registry Number
496-74-2
SMILES
Cc1ccc(S)c(S)c1
InChI Key
NIAAGQAEVGMHPM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Names and Synonyms
- Toluene-3,4-Dithiol Systematic Name
- 1,2-Benzenedithiol, 4-methyl- Synonym
- Toluene-3,4-dithiol Synonym
- 4-Methyl-1,2-benzenedithiol Synonym
- 1,2-Dimercapto-4-methylbenzene Synonym
- Dithiol Synonym
- 4-Methyl-1,2-dimercaptobenzene Synonym
- 3,4-Dimercaptotoluol Synonym
- 3,4-Dimercaptotoluene Synonym
- 3,4-Toluenedithiol Synonym
- 1-Toluene-3,4-dithiol Synonym
- 3,4-Dithiotoluene Synonym
- NSC 5391 Synonym
- Dithiol (chelating agent) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.28 g/mol | CAS Common Chemistry |
| 156.275 g/mol | RDKit | |
| 156.261 g/mol | chempirical lib | |
| Canonical SMILES | SC1=CC=C(C=C1S)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIAAGQAEVGMHPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | Toluene-3,4-dithiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.572420000000001 | RDKit |
| 2.5724 | RDKit | |
| Molar Refractivity | 45.68300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 156.006742256 g/mol | RDKit |
| Boiling Point | 185-187 °C @ 84 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 156.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S2.
