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Molecule
(2S)-N,N-Dimethyl-2-(Phenylmethyl)-1-Aziridinesulfonamide
CAS: 902146-43-4 · C11H16N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 902146-43-4
- Molecular Formula
- C11H16N2O2S
- Molecular Mass
- 240.33 g/mol
Identifiers
CAS Registry Number
902146-43-4
SMILES
CN(C)S(=O)(=O)N1C[C@@H]1Cc1ccccc1
InChI Key
BLDWVIFYJWKNPQ-AMGKYWFPSA-N
InChI
InChI=1S/C11H16N2O2S/c1-12(2)16(14,15)13-9-11(13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-,13?/m0/s1
Names and Synonyms
- (2S)-N,N-Dimethyl-2-(Phenylmethyl)-1-Aziridinesulfonamide Systematic Name
- 1-Aziridinesulfonamide, N,N-dimethyl-2-(phenylmethyl)-, (2S)- Synonym
- (2S)-N,N-Dimethyl-2-(phenylmethyl)-1-aziridinesulfonamide Synonym
- (S)-2-Benzyl-N,N-dimethylaziridine-1-sulfonamide Synonym
- (2S)-2-Benzyl-N,N-dimethylaziridine-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.33 g/mol | CAS Common Chemistry |
| 240.328 g/mol | RDKit | |
| 240.321 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N(C)C)N1CC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2S/c1-12(2)16(14,15)13-9-11(13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-,13?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BLDWVIFYJWKNPQ-AMGKYWFPSA-N | CAS Common Chemistry |
| Name | (2S)-N,N-Dimethyl-2-(phenylmethyl)-1-aziridinesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.39 Ų | RDKit |
| LogP | 0.7196999999999998 | RDKit |
| 0.7197 | RDKit | |
| Molar Refractivity | 63.24680000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 240.093248752 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 |
|---|
200 ppm
180
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| 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 = 240.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O2S.
