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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 Weight:
92.163 g/mol
Names and Synonyms:
2-(Methylthio)Ethanol
Synonym
Ethanol, 2-(methylthio)-
Synonym
2-(Methylthio)ethanol
Synonym
2-Hydroxyethyl methyl sulfide
Synonym
2-Methylmercaptoethanol
Synonym
Hydroxyethyl methyl sulfide
Synonym
S-Methylmercaptoethanol
Synonym
β-Methylmercaptoethanol
Synonym
β-(Methylthio)ethanol
Synonym
β-Hydroxyethyl methyl sulfide
Synonym
Methyl 2-hydroxyethyl sulfide
Synonym
2-Methanesulfanylethanol
Synonym
2-(Methylsulfanyl)ethanol
Synonym
NSC 1902
Synonym
2-(Methylthio)ethyl alcohol
Synonym
2-Methylsulfanyl-1-ethanol
Synonym
2-(Methylthio)ethan-1-ol
Synonym
Identifiers:
SMILES:
CSCCO
InChI:
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 92.16 g/mol | Legacy Database |
| density | 1.60 g/cm³ | Legacy Database |
| cas-boiling-point | 80.5-81 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | OCCSC None | Legacy Database |
| cas-density | 1.6040 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WBBPRCNXBQTYLF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Methylthio)ethanol None | Legacy Database |
| LogP | 0.34169999999999995 | RDKit |
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 | 1 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.46779999999999 | RDKit |