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Molecule
1,2-Propanedithiol
CAS: 814-67-5 · C3H8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 814-67-5
- Molecular Formula
- C3H8S2
- Molecular Mass
- 108.23 g/mol
Identifiers
CAS Registry Number
814-67-5
SMILES
CC(S)CS
InChI Key
YGKHJWTVMIMEPQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
Names and Synonyms
- 1,2-Propanedithiol Synonym
- 1,2-Propanedithiol Synonym
- 2,3-Dimercaptopropane Synonym
- 1,2-Dithiolpropane Synonym
- 1,2-Dimercaptopropane Synonym
- 1-Methyl-1,2-ethanedithiol Synonym
- NSC 72085 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 | 1.06 g/cm³ | CAS Common Chemistry |
| 1.061 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Propanedithiol | CAS Common Chemistry |
| Boiling Point | 152 °C | CAS Common Chemistry |
| Canonical SMILES | SCC(S)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGKHJWTVMIMEPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimercaptopropane | CAS Common Chemistry |
| 1,2-Propanedithiol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.2344999999999997 | RDKit |
| 1.2345 | RDKit | |
| Molar Refractivity | 32.300999999999995 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
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 = 108.23 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8S2.
