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Molecule
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 Mass
- 91.18 g/mol
Identifiers
CAS Registry Number
18542-42-2
SMILES
CSCCN
InChI Key
CYWGSFFHHMQKET-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3
Names and Synonyms
- 2-Methylthioethylamine Systematic Name
- Ethanamine, 2-(methylthio)- Synonym
- Ethylamine, 2-(methylthio)- Synonym
- S-Methylcysteamine Synonym
- 2-(Methylthio)ethylamine Synonym
- 2-Aminoethyl methyl sulfide Synonym
- 1-Aza-4-thiapentane Synonym
- 1-Amino-2-(methylthio)ethane Synonym
- 2-(Methylthio)ethanamine Synonym
- 2-Methylmercaptoethylamine Synonym
- 2-(Methylsulfanyl)ethylamine Synonym
- 2-(Methylsulfanyl)ethanamine Synonym
- 2-(Methylsulfanyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 91.18 g/mol | CAS Common Chemistry |
| 91.17900000000002 g/mol | RDKit | |
| 91.179 g/mol | RDKit | |
| 91.172 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylthioethylamine | CAS Common Chemistry |
| Boiling Point | 146-148 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYWGSFFHHMQKET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylthio)ethylamine | CAS Common Chemistry |
| 2-Methylthioethylamine | 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 | 26.02 Ų | RDKit |
| LogP | 0.30810000000000015 | RDKit |
| 0.3081 | RDKit | |
| Molar Refractivity | 27.436399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 91.045570288 g/mol | RDKit |
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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MW = 91.18 g/mol. Edit any field — others recompute live.
