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Molecule
1-Sulfonylmethanediamine
CAS: 4189-44-0 · CH4N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4189-44-0
- Molecular Formula
- CH4N2O2S
- Molecular Mass
- 108.12 g/mol
Identifiers
CAS Registry Number
4189-44-0
SMILES
NC(N)=S(=O)=O
InChI Key
KDZCMNKCNXVTIK-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h2-3H2
Names and Synonyms
- 1-Sulfonylmethanediamine Systematic Name
- Methanediamine, 1-sulfonyl- Synonym
- Urea, thio-, 2,2-dioxide Synonym
- Thiourea, S,S-dioxide Synonym
- 1-Sulfonylmethanediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.12 g/mol | CAS Common Chemistry |
| 108.12199999999999 g/mol | RDKit | |
| 108.122 g/mol | RDKit | |
| 108.115 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h2-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDZCMNKCNXVTIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Sulfonylmethanediamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.18 Ų | RDKit |
| LogP | -2.1297 | RDKit |
| Molar Refractivity | 22.301600000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 107.999348368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 108.12 g/mol. Edit any field — others recompute live.
