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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 Weight:
142.248 g/mol
Names and Synonyms:
1,3-Benzenedithiol
1,3-Benzenedithiol
m-Benzenedithiol
1,3-Dimercaptobenzene
Dithioresorcinol
Thioresorcinol
Identifiers:
SMILES:
Sc1cccc(S)c1
InChI:
InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.248 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.991092192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2640000000000002 | RDKit |
| molecular_mass | 142.25 g/mol | Legacy Database |
| cas-boiling-point | 245 °C None | Legacy Database |
| cas-canonical-smile | SC1=CC=CC(S)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H None | Legacy Database |
| cas-inchi-key | InChIKey=ZWOASCVFHSYHOB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 27 °C None | Legacy Database |
| cas-name | 1,3-Benzenedithiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.94600000000002 | RDKit |
