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Tert-Butanesulfinamide
CAS: 146374-27-8 | C4H11NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
146374-27-8
Molecular Formula:
C4H11NOS
Molecular Mass:
121.21 g/mol
Names and Synonyms:
Tert-Butanesulfinamide
2-Propanesulfinamide, 2-methyl-
2-Methyl-2-propanesulfinamide
tert-Butylsulfinamide
1,1-Dimethylethylsulfinamide
(±)-tert-Butylsulfinamide
2-Methylpropan-2-sulfinamide
tert-Butanesulfinamide
Identifiers:
SMILES:
CC(C)(C)S(N)=O
InChI:
InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
Key Properties
Melting Point
98-100 °C
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 | 121.21 g/mol | CAS Common Chemistry |
| 121.205 g/mol | RDKit | |
| 121.056134972 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butanesulfinamide | CAS Common Chemistry |
| Canonical SMILES | O=S(N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CESUXLKAADQNTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-propanesulfinamide | CAS Common Chemistry |
| tert-Butanesulfinamide | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 0.4073000000000001 | RDKit |
| Molar Refractivity | 32.08279999999999 | RDKit |
