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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
Common Name
Isothocyanatomethane
Synonym
Capparin
Synonym
Trapex (soil fumigant)
Synonym
MIT (pesticide)
Synonym
Methyl isothiocyanide
Synonym
MIT
Synonym
Methyl thioisocyanate
Synonym
Tropex
Synonym
Trapexide
Synonym
Trapex
Synonym
Morton EP-161E
Synonym
Methyl mustard oil
Synonym
Methyl isothiocyanate
Synonym
WN 12
Synonym
Isothiocyanatomethane
Synonym
Isothiocyanic acid, methyl ester
Synonym
Methane, isothiocyanato-
Synonym
Methyl mustard
Synonym
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 |