Back to Search
2-(Methylthio)Ethanol
CAS: 5271-38-5 | C3H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5271-38-5
Molecular Formula:
C3H8OS
Molecular Mass:
92.16 g/mol
Names and Synonyms:
2-(Methylthio)Ethanol
Ethanol, 2-(methylthio)-
2-(Methylthio)ethanol
2-Hydroxyethyl methyl sulfide
2-Methylmercaptoethanol
Hydroxyethyl methyl sulfide
S-Methylmercaptoethanol
β-Methylmercaptoethanol
β-(Methylthio)ethanol
β-Hydroxyethyl methyl sulfide
Methyl 2-hydroxyethyl sulfide
2-Methanesulfanylethanol
2-(Methylsulfanyl)ethanol
NSC 1902
2-(Methylthio)ethyl alcohol
2-Methylsulfanyl-1-ethanol
2-(Methylthio)ethan-1-ol
Identifiers:
SMILES:
CSCCO
InChI:
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
80.5-81 °C @ Press: 30 Torr
CAS Common Chemistry
Density
1.60 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.16 g/mol | CAS Common Chemistry |
| 92.163 g/mol | RDKit | |
| 92.029585876 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6040 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 80.5-81 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBBPRCNXBQTYLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylthio)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.34169999999999995 | RDKit |
| Molar Refractivity | 25.46779999999999 | RDKit |
