Back to Search
3-Mercaptopropane-1,2-Diol
CAS: 96-27-5 | C3H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-27-5
Molecular Formula:
C3H8O2S
Molecular Weight:
108.16200000000002 g/mol
Names and Synonyms:
3-Mercaptopropane-1,2-Diol
3-Sulfanylpropane-1,2-diol
NSC 5370
Thioglycerin
(±)-3-Mercapto-1,2-propanediol
DL-1-Thioglycerol
1-Thio-DL-glycerol
1,2-Dihydroxy-3-mercaptopropane
1-Mercapto-2,3-dihydroxypropane
α-Thioglycerin
3-Mercapto-1,2-dihydroxypropane
2,3-Dihydroxy-1-propanethiol
Glycerol-1-thiol
2,3-Dihydroxypropanethiol
α-Thiolglycerol
Thioglycerol
1-Thio-2,3-propanediol
1-Monothioglycerol
Thiovanol
1-Thioglycerol
α-Thioglycerol
α-Monothioglycerol
1-Mercapto-2,3-propanediol
1-Mercaptoglycerol
3-Mercapto-1,2-propanediol
1,2-Propanediol, 3-mercapto-
Identifiers:
SMILES:
OCC(O)CS
InChI:
InChI=1S/C3H8O2S/c4-1-3(5)2-6/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.16 g/mol | Legacy Database |
| density | 1.30 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Mercaptopropane-1,2-diol None | Legacy Database |
| cas-boiling-point | 118 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)CS None | Legacy Database |
| cas-density | 1.295 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PJUIMOJAAPLTRJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Thioglycerol None | Legacy Database |
| wikipedia-name | 3-Mercaptopropane-1,2-diol None | Legacy Database |
| LogP | -0.7305999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.16200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.024500496 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.945599999999992 | RDKit |
