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Molecule
3-Mercaptopropane-1,2-Diol
CAS: 96-27-5 · C3H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-27-5
- Molecular Formula
- C3H8O2S
- Molecular Mass
- 108.16 g/mol
Identifiers
CAS Registry Number
96-27-5
SMILES
OCC(O)CS
InChI Key
PJUIMOJAAPLTRJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
Names and Synonyms
- 3-Mercaptopropane-1,2-Diol Systematic Name
- 1,2-Propanediol, 3-mercapto- Synonym
- 3-Mercapto-1,2-propanediol Synonym
- 1-Mercaptoglycerol Synonym
- 1-Mercapto-2,3-propanediol Synonym
- α-Monothioglycerol Synonym
- α-Thioglycerol Synonym
- 1-Thioglycerol Synonym
- Thiovanol Synonym
- 1-Monothioglycerol Synonym
- 1-Thio-2,3-propanediol Synonym
- Thioglycerol Synonym
- α-Thiolglycerol Synonym
- 2,3-Dihydroxypropanethiol Synonym
- Glycerol-1-thiol Synonym
- 2,3-Dihydroxy-1-propanethiol Synonym
- 3-Mercapto-1,2-dihydroxypropane Synonym
- α-Thioglycerin Synonym
- 1-Mercapto-2,3-dihydroxypropane Synonym
- 1,2-Dihydroxy-3-mercaptopropane Synonym
- 1-Thio-DL-glycerol Synonym
- DL-1-Thioglycerol Synonym
- (±)-3-Mercapto-1,2-propanediol Synonym
- Thioglycerin Synonym
- NSC 5370 Synonym
- 3-Sulfanylpropane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.16 g/mol | CAS Common Chemistry |
| 108.16200000000002 g/mol | RDKit | |
| 108.162 g/mol | RDKit | |
| 108.155 g/mol | chempirical lib | |
| 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 |
| 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 |
| -0.7306 | RDKit | |
| Molar Refractivity | 26.945599999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.024500496 g/mol | RDKit |
| Boiling Point | 118 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 108.16 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
