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Molecule
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 Mass
- 73.12 g/mol
Identifiers
CAS Registry Number
556-61-6
SMILES
CN=C=S
InChI Key
LGDSHSYDSCRFAB-UHFFFAOYSA-N
InChI
InChI=1S/C2H3NS/c1-3-2-4/h1H3
Names and Synonyms
- Methyl Isothiocyanate Common Name
- Methyl mustard Synonym
- Methane, isothiocyanato- Synonym
- Isothiocyanic acid, methyl ester Synonym
- Isothiocyanatomethane Synonym
- WN 12 Synonym
- Methyl isothiocyanate Synonym
- Methyl mustard oil Synonym
- Morton EP-161E Synonym
- Trapex Synonym
- Trapexide Synonym
- Tropex Synonym
- Methyl thioisocyanate Synonym
- MIT Synonym
- Methyl isothiocyanide Synonym
- MIT (pesticide) Synonym
- Trapex (soil fumigant) Synonym
- Capparin Synonym
- Isothocyanatomethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 73.12 g/mol | CAS Common Chemistry |
| 73.113 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0691 g/cm3 @ 37 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 119 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3NS/c1-3-2-4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGDSHSYDSCRFAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | Methyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 0.7190000000000001 | RDKit |
| 0.719 | RDKit | |
| 0.72 | chempirical lib | |
| Molar Refractivity | 20.949999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 72.998620096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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Quick conversion
MW = 73.12 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
