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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 Mass:
87.15 g/mol
Names and Synonyms:
Ethyl Thiocyanate
Thiocyanic acid, ethyl ester
Ethyl sulfocyanate
Ethyl thiocyanate
NSC 8827
Identifiers:
SMILES:
CCSC#N
InChI:
InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3
Key Properties
Boiling Point
146 °C
CAS Common Chemistry
Melting Point
-85.5 °C
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
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 | 87.15 g/mol | CAS Common Chemistry |
| 87.147 g/mol | RDKit | |
| 87.01427016 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0071 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_thiocyanate | CAS Common Chemistry |
| Boiling Point | 146 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFCLYEAZTHWNEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85.5 °C | CAS Common Chemistry |
| Name | Ethyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.22058 | RDKit |
| Molar Refractivity | 23.744999999999994 | RDKit |
