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Ammonium Thiocyanate
CAS: 1762-95-4 | CH4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1762-95-4
Molecular Formula:
CH4N2S
Molecular Weight:
76.12399999999998 g/mol
Names and Synonyms:
Ammonium Thiocyanate
Ammonium cyanide sulfide (NH4CNS)
Rhodanid
Ammonium rhodanate
Ammonium thiocyanate
Ammonium sulfocyanate
Ammonium isothiocyanate
Thiocyanic acid, ammonium salt
Thiocyanic acid, ammonium salt (1:1)
Identifiers:
SMILES:
N.N#CS
InChI:
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.12399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.009519128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5592799999999998 | RDKit |
| molecular_mass | 76.12 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammonium_thiocyanate None | Legacy Database |
| cas-boiling-point | 40 °C (approx) None | Legacy Database |
| cas-canonical-smile | N#CS.N None | Legacy Database |
| cas-density | 1.3057 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SOIFLUNRINLCBN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 149.6 °C None | Legacy Database |
| cas-name | Ammonium thiocyanate None | Legacy Database |
| wikipedia-name | Ammonium thiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.621100000000006 | RDKit |
