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Propane-1,3-Dithiol
CAS: 109-80-8 | C3H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-80-8
Molecular Formula:
C3H8S2
Molecular Weight:
108.23100000000001 g/mol
Names and Synonyms:
Propane-1,3-Dithiol
1,3-Propanedithiol
Dithiotrimethyleneglycol
Trimethylenedithioglycol
Trimethylenedithiol
Trimethylene dimercaptan
1,3-Propanedimercaptan
1,3-Trimethylenedithiol
3-Mercaptopropanethiol
1,3-Dithiolpropane
Propan-1,3-dithiol
1,3-Dithiopropanol
1,3-Dimercaptopropane
Identifiers:
SMILES:
SCCCS
InChI:
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
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 |
|---|
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 | 108.23100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.006742256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2361 | RDKit |
| molecular_mass | 108.23 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propane-1,3-dithiol None | Legacy Database |
| cas-boiling-point | 172.9 °C None | Legacy Database |
| cas-canonical-smile | SCCCS None | Legacy Database |
| cas-density | 1.0783 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -79 °C None | Legacy Database |
| cas-name | 1,3-Propanedithiol None | Legacy Database |
| wikipedia-name | Propane-1,3-dithiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.32299999999999 | RDKit |
