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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 Weight:
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
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 | 124.23 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.001656876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.20690000000000003 | RDKit |
| molecular_mass | 124.23 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| cas-boiling-point | 140 °C None | Legacy Database |
| cas-canonical-smile | OCC(S)CS None | Legacy Database |
| cas-density | 1.2385 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77 °C None | Legacy Database |
| cas-name | Dimercaprol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.7128 | RDKit |
