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Molecule
Methionol
CAS: 505-10-2 · C4H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-10-2
- Molecular Formula
- C4H10OS
- Molecular Mass
- 106.19 g/mol
Identifiers
CAS Registry Number
505-10-2
SMILES
CSCCCO
InChI Key
CZUGFKJYCPYHHV-UHFFFAOYSA-N
InChI
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
Names and Synonyms
- Methionol Synonym
- 1-Propanol, 3-(methylthio)- Synonym
- 3-(Methylthio)-1-propanol Synonym
- γ-Methylmercaptopropyl alcohol Synonym
- Methionol Synonym
- 3-Methylmercapto-1-propanol Synonym
- 3-Hydroxypropyl methyl sulfide Synonym
- 3-(Methylthio)propanol Synonym
- 4-Thiapentan-1-ol Synonym
- 3-(Methylsulfanyl)-1-propanol Synonym
- NSC 2859 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.19 g/mol | CAS Common Chemistry |
| 106.183 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.030 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methionol | CAS Common Chemistry |
| Canonical SMILES | OCCCSC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZUGFKJYCPYHHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)-1-propanol | CAS Common Chemistry |
| Methionol | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7318 | RDKit |
| Molar Refractivity | 30.084799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.04523594 g/mol | RDKit |
| Boiling Point | 102 °C @ 14 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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Quick conversion
MW = 106.19 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10OS.
