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Methyl Isothiocyanate
CAS: 556-61-6 | C2H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-61-6
Molecular Formula:
C2H3NS
Molecular Weight:
73.12 g/mol
Names and Synonyms:
Methyl Isothiocyanate
Isothocyanatomethane
Capparin
Trapex (soil fumigant)
MIT (pesticide)
Methyl isothiocyanide
MIT
Methyl thioisocyanate
Tropex
Trapexide
Trapex
Morton EP-161E
Methyl mustard oil
Methyl isothiocyanate
WN 12
Isothiocyanatomethane
Isothiocyanic acid, methyl ester
Methane, isothiocyanato-
Methyl mustard
Identifiers:
SMILES:
CN=C=S
InChI:
InChI=1S/C2H3NS/c1-3-2-4/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 | 12.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7190000000000001 | RDKit |
| molecular_mass | 73.12 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_isothiocyanate None | Legacy Database |
| cas-boiling-point | 119 °C None | Legacy Database |
| cas-canonical-smile | S=C=NC None | Legacy Database |
| cas-density | 1.0691 g/cm3 @ Temp: 37 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3NS/c1-3-2-4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LGDSHSYDSCRFAB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 36 °C None | Legacy Database |
| cas-name | Methyl isothiocyanate None | Legacy Database |
| wikipedia-name | Methyl isothiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.949999999999996 | RDKit |
