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Molecule
1,3-Benzenedithiol
CAS: 626-04-0 · C6H6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-04-0
- Molecular Formula
- C6H6S2
- Molecular Mass
- 142.25 g/mol
Identifiers
CAS Registry Number
626-04-0
SMILES
Sc1cccc(S)c1
InChI Key
ZWOASCVFHSYHOB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Names and Synonyms
- 1,3-Benzenedithiol Synonym
- 1,3-Benzenedithiol Synonym
- m-Benzenedithiol Synonym
- 1,3-Dimercaptobenzene Synonym
- Dithioresorcinol Synonym
- Thioresorcinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.25 g/mol | CAS Common Chemistry |
| 142.248 g/mol | RDKit | |
| 144.127 g/mol | chempirical lib | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=CC(S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWOASCVFHSYHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedithiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.2640000000000002 | RDKit |
| 2.264 | RDKit | |
| Molar Refractivity | 40.94600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.991092192 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 = 142.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6S2.
