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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 Weight:
121.205 g/mol
Names and Synonyms:
Tert-Butanesulfinamide
tert-Butanesulfinamide
2-Methylpropan-2-sulfinamide
(±)-tert-Butylsulfinamide
1,1-Dimethylethylsulfinamide
tert-Butylsulfinamide
2-Methyl-2-propanesulfinamide
2-Propanesulfinamide, 2-methyl-
Identifiers:
SMILES:
CC(C)(C)S(N)=O
InChI:
InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.205 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.056134972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4073000000000001 | RDKit |
| molecular_mass | 121.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Butanesulfinamide None | Legacy Database |
| cas-canonical-smile | O=S(N)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CESUXLKAADQNTB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98-100 °C None | Legacy Database |
| cas-name | 2-Methyl-2-propanesulfinamide None | Legacy Database |
| wikipedia-name | tert-Butanesulfinamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.08279999999999 | RDKit |
