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Molecule
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 Mass
- 59.09 g/mol
Identifiers
CAS Registry Number
463-56-9
SMILES
N#CS
InChI Key
ZMZDMBWJUHKJPS-UHFFFAOYSA-N
InChI
InChI=1S/CHNS/c2-1-3/h3H
Names and Synonyms
- Thiocyanic Acid Common Name
- Thiocyanic acid Synonym
- Hydrogen thiocyanate Synonym
- Sulfocyanic acid Synonym
- Sulfocyanide Synonym
- Hydrogen thiocyanate (H(SCN)) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 59.09 g/mol | CAS Common Chemistry |
| 59.093 g/mol | RDKit | |
| 59.086 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiocyanic_acid | CAS Common Chemistry |
| Canonical SMILES | N#CS | CAS Common Chemistry |
| InChI | InChI=1S/CHNS/c2-1-3/h3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -110 °C | CAS Common Chemistry |
| Name | Thiocyanic acid | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.39728 | RDKit |
| 0.3973 | RDKit | |
| Molar Refractivity | 14.599 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 58.982970032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 59.09 g/mol. Edit any field — others recompute live.
