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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 Mass:
108.16 g/mol
Names and Synonyms:
3-Mercaptopropane-1,2-Diol
1,2-Propanediol, 3-mercapto-
3-Mercapto-1,2-propanediol
1-Mercaptoglycerol
1-Mercapto-2,3-propanediol
α-Monothioglycerol
α-Thioglycerol
1-Thioglycerol
Thiovanol
1-Monothioglycerol
1-Thio-2,3-propanediol
Thioglycerol
α-Thiolglycerol
2,3-Dihydroxypropanethiol
Glycerol-1-thiol
2,3-Dihydroxy-1-propanethiol
3-Mercapto-1,2-dihydroxypropane
α-Thioglycerin
1-Mercapto-2,3-dihydroxypropane
1,2-Dihydroxy-3-mercaptopropane
1-Thio-DL-glycerol
DL-1-Thioglycerol
(±)-3-Mercapto-1,2-propanediol
Thioglycerin
NSC 5370
3-Sulfanylpropane-1,2-diol
Identifiers:
SMILES:
OCC(O)CS
InChI:
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
Key Properties
Boiling Point
118 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.30 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 | 108.16 g/mol | CAS Common Chemistry |
| 108.16200000000002 g/mol | RDKit | |
| 108.024500496 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.295 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Mercaptopropane-1,2-diol | CAS Common Chemistry |
| Boiling Point | 118 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CS | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJUIMOJAAPLTRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Thioglycerol | CAS Common Chemistry |
| 3-Mercaptopropane-1,2-diol | 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 | 40.46 Ų | RDKit |
| LogP | -0.7305999999999999 | RDKit |
| Molar Refractivity | 26.945599999999992 | RDKit |
