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Molecule
Dimercaprol
CAS: 59-52-9 · C3H8OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59-52-9
- Molecular Formula
- C3H8OS2
- Molecular Mass
- 124.23 g/mol
Identifiers
CAS Registry Number
59-52-9
SMILES
OCC(S)CS
InChI Key
WQABCVAJNWAXTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
Names and Synonyms
- Dimercaprol Synonym
- 1-Propanol, 2,3-dimercapto- Synonym
- 2,3-Dimercapto-1-propanol Synonym
- BAL Synonym
- Dicaptol Synonym
- Dimercaprol Synonym
- 2,3-Dimercaptopropanol Synonym
- Dithioglycerol Synonym
- 3-Hydroxy-1,2-propanedithiol Synonym
- British antilewisite Synonym
- 1,2-Dithioglycerol Synonym
- 1,2-Dimercapto-3-propanol Synonym
- 2,3-Dithiopropanol Synonym
- α,β-Dithioglycerol Synonym
- Dimersol Synonym
- Antoxol Synonym
- Dithioglycerine Synonym
- DMP Synonym
- Panobal Synonym
- Sulfactin Synonym
- 2,3-Dithiopropan-1-ol Synonym
- NSC 39515 Synonym
- NSC 4646 Synonym
- 2,3-Bis(sulfanyl)propan-1-ol Synonym
- 2,3-Disulfanylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.23 g/mol | CAS Common Chemistry |
| 124.216 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2385 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(S)CS | CAS Common Chemistry |
| InChI | InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | Dimercaprol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.20690000000000003 | RDKit |
| 0.2069 | RDKit | |
| Molar Refractivity | 33.7128 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.001656876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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Quick conversion
MW = 124.23 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
