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Thiocyanic Acid
CAS: 463-56-9 | CHNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
463-56-9
Molecular Formula:
CHNS
Molecular Weight:
59.093 g/mol
Names and Synonyms:
Thiocyanic Acid
Common Name
Hydrogen thiocyanate (H(SCN))
Synonym
Sulfocyanide
Synonym
Sulfocyanic acid
Synonym
Hydrogen thiocyanate
Synonym
Thiocyanic acid
Synonym
Identifiers:
SMILES:
N#CS
InChI:
InChI=1S/CHNS/c2-1-3/h3H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 59.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiocyanic_acid None | Legacy Database |
| cas-canonical-smile | N#CS None | Legacy Database |
| cas-inchi | InChI=1S/CHNS/c2-1-3/h3H None | Legacy Database |
| cas-inchi-key | InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -110 °C None | Legacy Database |
| cas-name | Thiocyanic acid None | Legacy Database |
| wikipedia-name | Thiocyanic acid None | Legacy Database |
| LogP | 0.39728 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 59.093 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 58.982970032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.599 | RDKit |