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Ethyl Isothiocyanate
CAS: 542-85-8 | C3H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-85-8
Molecular Formula:
C3H5NS
Molecular Weight:
87.14699999999999 g/mol
Names and Synonyms:
Ethyl Isothiocyanate
Common Name
1-Isothiocyanatoethane
Synonym
Ethyl thioisocyanate
Synonym
NSC 84212
Synonym
Ethyl mustard oil
Synonym
Ethyl isothiocyanate
Synonym
Isothiocyanatoethane
Synonym
Isothiocyanic acid, ethyl ester
Synonym
Ethane, isothiocyanato-
Synonym
Identifiers:
SMILES:
CCN=C=S
InChI:
InChI=1S/C3H5NS/c1-2-4-3-5/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 |
| cas-boiling-point | 131.5 °C None | Legacy Database |
| cas-canonical-smile | S=C=NCC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HBNYJWAFDZLWRS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -5.9 °C None | Legacy Database |
| cas-name | Ethyl isothiocyanate None | Legacy Database |
| LogP | 1.1091 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.14699999999999 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 | 12.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.566999999999993 | RDKit |