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Molecule
Tert-Butanesulfinamide
CAS: 146374-27-8 · C4H11NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146374-27-8
- Molecular Formula
- C4H11NOS
- Molecular Mass
- 121.21 g/mol
Identifiers
CAS Registry Number
146374-27-8
SMILES
CC(C)(C)S(N)=O
InChI Key
CESUXLKAADQNTB-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
Names and Synonyms
- Tert-Butanesulfinamide Common Name
- 2-Propanesulfinamide, 2-methyl- Synonym
- 2-Methyl-2-propanesulfinamide Synonym
- tert-Butylsulfinamide Synonym
- 1,1-Dimethylethylsulfinamide Synonym
- (±)-tert-Butylsulfinamide Synonym
- 2-Methylpropan-2-sulfinamide Synonym
- tert-Butanesulfinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.21 g/mol | CAS Common Chemistry |
| 121.205 g/mol | RDKit | |
| 121.198 g/mol | chempirical lib | |
| 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 |
| 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 |
| 0.4073 | RDKit | |
| Molar Refractivity | 32.08279999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.056134972 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.
External Resources
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MW = 121.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NOS.
