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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 Weight:
92.163 g/mol
Names and Synonyms:
3-Mercapto-1-Propanol
Common Name
3-Sulfanylpropan-1-ol
Synonym
3-Sulfanylpropanol
Synonym
NSC 46437
Synonym
3-Hydroxypropanethiol
Synonym
3-Mercaptopropanol
Synonym
3-Hydroxypropyl mercaptan
Synonym
1-Mercapto-3-propanol
Synonym
3-Mercapto-1-propanol
Synonym
1-Propanol, 3-mercapto-
Synonym
Identifiers:
SMILES:
OCCCS
InChI:
InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
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 | 92.163 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 0.29860000000000003 | RDKit |
| molecular_mass | 92.16 g/mol | Legacy Database |
| cas-boiling-point | 85-90 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | OCCCS None | Legacy Database |
| cas-inchi | InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SHLSSLVZXJBVHE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Mercapto-1-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.55579999999999 | RDKit |