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Methyl Thiocyanate
CAS: 556-64-9 | C2H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-64-9
Molecular Formula:
C2H3NS
Molecular Weight:
73.12 g/mol
Names and Synonyms:
Methyl Thiocyanate
Common Name
NSC 9368
Synonym
Methyl thiocyanate
Synonym
Methyl sulfocyanate
Synonym
Thiocyanic acid, methyl ester
Synonym
Identifiers:
SMILES:
CSC#N
InChI:
InChI=1S/C2H3NS/c1-4-2-3/h1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 73.12 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.998620096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8304799999999999 | RDKit |
| molecular_mass | 73.12 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_thiocyanate None | Legacy Database |
| cas-boiling-point | 130-133 °C None | Legacy Database |
| cas-canonical-smile | N#CSC None | Legacy Database |
| cas-density | 1.068 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3NS/c1-4-2-3/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VYHVQEYOFIYNJP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51 °C None | Legacy Database |
| cas-name | Methyl thiocyanate None | Legacy Database |
| wikipedia-name | Methyl thiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.127999999999997 | RDKit |