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2-Methylthioethylamine
CAS: 18542-42-2 | C3H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18542-42-2
Molecular Formula:
C3H9NS
Molecular Weight:
91.17900000000002 g/mol
Names and Synonyms:
2-Methylthioethylamine
Common Name
2-(Methylsulfanyl)ethan-1-amine
Synonym
2-(Methylsulfanyl)ethanamine
Synonym
2-(Methylsulfanyl)ethylamine
Synonym
2-Methylmercaptoethylamine
Synonym
2-(Methylthio)ethanamine
Synonym
1-Amino-2-(methylthio)ethane
Synonym
1-Aza-4-thiapentane
Synonym
2-Aminoethyl methyl sulfide
Synonym
2-(Methylthio)ethylamine
Synonym
S-Methylcysteamine
Synonym
Ethylamine, 2-(methylthio)-
Synonym
Ethanamine, 2-(methylthio)-
Synonym
Identifiers:
SMILES:
CSCCN
InChI:
InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 91.17900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.045570288 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 | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.30810000000000015 | RDKit |
| molecular_mass | 91.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Methylthioethylamine None | Legacy Database |
| cas-boiling-point | 146-148 °C None | Legacy Database |
| cas-canonical-smile | S(C)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CYWGSFFHHMQKET-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Methylthio)ethylamine None | Legacy Database |
| wikipedia-name | 2-Methylthioethylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.436399999999995 | RDKit |