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Methionol
CAS: 505-10-2 | C4H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-10-2
Molecular Formula:
C4H10OS
Molecular Weight:
106.19 g/mol
Names and Synonyms:
Methionol
1-Propanol, 3-(methylthio)-
3-(Methylthio)-1-propanol
γ-Methylmercaptopropyl alcohol
Methionol
3-Methylmercapto-1-propanol
3-Hydroxypropyl methyl sulfide
3-(Methylthio)propanol
4-Thiapentan-1-ol
3-(Methylsulfanyl)-1-propanol
NSC 2859
Identifiers:
SMILES:
CSCCCO
InChI:
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
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 | 106.19 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methionol None | Legacy Database |
| cas-boiling-point | 102 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | OCCCSC None | Legacy Database |
| cas-density | 1.030 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CZUGFKJYCPYHHV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Methylthio)-1-propanol None | Legacy Database |
| wikipedia-name | Methionol None | Legacy Database |
| LogP | 0.7318 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.19 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.084799999999987 | RDKit |
