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Ethyl Thiocyanate
CAS: 542-90-5 | C3H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-90-5
Molecular Formula:
C3H5NS
Molecular Weight:
87.147 g/mol
Names and Synonyms:
Ethyl Thiocyanate
Common Name
NSC 8827
Synonym
Ethyl thiocyanate
Synonym
Ethyl sulfocyanate
Synonym
Thiocyanic acid, ethyl ester
Synonym
Identifiers:
SMILES:
CCSC#N
InChI:
InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 87.15 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_thiocyanate None | Legacy Database |
| cas-boiling-point | 146 °C None | Legacy Database |
| cas-canonical-smile | N#CSCC None | Legacy Database |
| cas-density | 1.0071 g/cm3 @ Temp: 23 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WFCLYEAZTHWNEH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -85.5 °C None | Legacy Database |
| cas-name | Ethyl thiocyanate None | Legacy Database |
| wikipedia-name | Ethyl thiocyanate None | Legacy Database |
| LogP | 1.22058 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.147 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 23.744999999999994 | RDKit |