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1-Sulfonylmethanediamine
CAS: 4189-44-0 | CH4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4189-44-0
Molecular Formula:
CH4N2O2S
Molecular Mass:
108.12 g/mol
Names and Synonyms:
1-Sulfonylmethanediamine
Methanediamine, 1-sulfonyl-
Urea, thio-, 2,2-dioxide
Thiourea, S,S-dioxide
1-Sulfonylmethanediamine
Identifiers:
SMILES:
NC(N)=S(=O)=O
InChI:
InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h2-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.12 g/mol | CAS Common Chemistry |
| 108.12199999999999 g/mol | RDKit | |
| 107.999348368 g/mol | RDKit | |
| 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 | RDKit |
