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Molecule
1,1-Dimethylethyl N-(Aminosulfonyl)Carbamate
CAS: 148017-28-1 · C5H12N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148017-28-1
- Molecular Formula
- C5H12N2O4S
- Molecular Mass
- 196.23 g/mol
Identifiers
CAS Registry Number
148017-28-1
SMILES
CC(C)(C)OC(O)=NS(N)(=O)=O
InChI Key
WPCQASPMIALUEE-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O4S/c1-5(2,3)11-4(8)7-12(6,9)10/h1-3H3,(H,7,8)(H2,6,9,10)
Names and Synonyms
- 1,1-Dimethylethyl N-(Aminosulfonyl)Carbamate Systematic Name
- Carbamic acid, N-(aminosulfonyl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (aminosulfonyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(aminosulfonyl)carbamate Synonym
- tert-Butoxycarbonylsulfamide Synonym
- N-(tert-Butoxycarbonyl)sulfamide Synonym
- tert-Butyl N-(sulfamoyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.23 g/mol | CAS Common Chemistry |
| 196.22799999999998 g/mol | RDKit | |
| 196.228 g/mol | RDKit | |
| 196.221 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NS(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O4S/c1-5(2,3)11-4(8)7-12(6,9)10/h1-3H3,(H,7,8)(H2,6,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WPCQASPMIALUEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(aminosulfonyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.97999999999999 Ų | RDKit |
| 101.98 Ų | RDKit | |
| LogP | -0.08099999999999963 | RDKit |
| -0.081 | RDKit | |
| Molar Refractivity | 44.00900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 196.051777864 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 = 196.23 g/mol. Edit any field — others recompute live.
