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Molecule
Ethanamine, 2-(Methylsulfonyl)-, Hydrochloride (1:1)
CAS: 104458-24-4 · C3H10ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104458-24-4
- Molecular Formula
- C3H10ClNO2S
- Molecular Mass
- 159.64 g/mol
Identifiers
CAS Registry Number
104458-24-4
SMILES
CS(=O)(=O)CCN.Cl
InChI Key
AMYYUKGKCJKCBI-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO2S.ClH/c1-7(5,6)3-2-4;/h2-4H2,1H3;1H
Names and Synonyms
- Ethanamine, 2-(Methylsulfonyl)-, Hydrochloride (1:1) Systematic Name
- 2-(Methylsulfonyl)ethanamine hydrochloride Synonym
- Ethanamine, 2-(methylsulfonyl)-, hydrochloride (1:1) Synonym
- Ethanamine, 2-(methylsulfonyl)-, hydrochloride Synonym
- 2-(Methylsulfonyl)ethylamine hydrochloride Synonym
- 2-Aminoethyl methyl sulfone hydrochloride Synonym
- 2-(Methylsulfonyl)ethanamine monohydrochloride Synonym
- 2-Mesylethylamine hydrochloride Synonym
- 2-(Methylsulfonyl)ethan-1-amine hydrochloride Synonym
- 2-Methanesulfonylethan-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.64 g/mol | CAS Common Chemistry |
| 159.63800000000003 g/mol | RDKit | |
| 159.638 g/mol | RDKit | |
| 159.628 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(C)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO2S.ClH/c1-7(5,6)3-2-4;/h2-4H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AMYYUKGKCJKCBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanamine, 2-(methylsulfonyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.16 Ų | RDKit |
| LogP | -0.5884999999999997 | RDKit |
| -0.5885 | RDKit | |
| Molar Refractivity | 36.0132 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 159.01207724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 159.64 g/mol. Edit any field — others recompute live.
