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Molecule
3-Mercapto-1-Propanol
CAS: 19721-22-3 · C3H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19721-22-3
- Molecular Formula
- C3H8OS
- Molecular Mass
- 92.16 g/mol
Identifiers
CAS Registry Number
19721-22-3
SMILES
OCCCS
InChI Key
SHLSSLVZXJBVHE-UHFFFAOYSA-N
InChI
InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
Names and Synonyms
- 3-Mercapto-1-Propanol Systematic Name
- 1-Propanol, 3-mercapto- Synonym
- 3-Mercapto-1-propanol Synonym
- 1-Mercapto-3-propanol Synonym
- 3-Hydroxypropyl mercaptan Synonym
- 3-Mercaptopropanol Synonym
- 3-Hydroxypropanethiol Synonym
- NSC 46437 Synonym
- 3-Sulfanylpropanol Synonym
- 3-Sulfanylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.16 g/mol | CAS Common Chemistry |
| 92.163 g/mol | RDKit | |
| 92.156 g/mol | chempirical lib | |
| Canonical SMILES | OCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SHLSSLVZXJBVHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercapto-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.29860000000000003 | RDKit |
| 0.2986 | RDKit | |
| Molar Refractivity | 25.55579999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 92.029585876 g/mol | RDKit |
| Boiling Point | 85-90 °C @ 15 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.
External Resources
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MW = 92.16 g/mol. Edit any field — others recompute live.
