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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
Names and Synonyms:
Dimercaprol
1-Propanol, 2,3-dimercapto-
2,3-Dimercapto-1-propanol
BAL
Dicaptol
Dimercaprol
2,3-Dimercaptopropanol
Dithioglycerol
3-Hydroxy-1,2-propanedithiol
British antilewisite
1,2-Dithioglycerol
1,2-Dimercapto-3-propanol
2,3-Dithiopropanol
α,β-Dithioglycerol
Dimersol
Antoxol
Dithioglycerine
DMP
Panobal
Sulfactin
2,3-Dithiopropan-1-ol
NSC 39515
NSC 4646
2,3-Bis(sulfanyl)propan-1-ol
2,3-Disulfanylpropan-1-ol
Identifiers:
SMILES:
OCC(S)CS
InChI:
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Melting Point
77 °C
CAS Common Chemistry
Density
1.24 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.23 g/mol | CAS Common Chemistry |
| 124.001656876 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2385 g/cm3 @ Temp: 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 |
| Molar Refractivity | 33.7128 | RDKit |
