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Molecule
Propane-1,3-Dithiol
CAS: 109-80-8 · C3H8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-80-8
- Molecular Formula
- C3H8S2
- Molecular Mass
- 108.23 g/mol
Identifiers
CAS Registry Number
109-80-8
SMILES
SCCCS
InChI Key
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
Names and Synonyms
- Propane-1,3-Dithiol Synonym
- 1,3-Propanedithiol Synonym
- Dithiotrimethyleneglycol Synonym
- Trimethylenedithioglycol Synonym
- Trimethylenedithiol Synonym
- Trimethylene dimercaptan Synonym
- 1,3-Propanedimercaptan Synonym
- 1,3-Trimethylenedithiol Synonym
- 3-Mercaptopropanethiol Synonym
- 1,3-Dithiolpropane Synonym
- Propan-1,3-dithiol Synonym
- 1,3-Dithiopropanol Synonym
- 1,3-Dimercaptopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.23 g/mol | CAS Common Chemistry |
| 108.23100000000001 g/mol | RDKit | |
| 108.231 g/mol | RDKit | |
| 108.217 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0783 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propane-1,3-dithiol | CAS Common Chemistry |
| Boiling Point | 172.9 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79 °C | CAS Common Chemistry |
| Name | 1,3-Propanedithiol | CAS Common Chemistry |
| Propane-1,3-dithiol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.2361 | RDKit |
| Molar Refractivity | 32.32299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.006742256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 108.23 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8S2.
