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Molecule
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 Mass
- 73.12 g/mol
Identifiers
CAS Registry Number
556-64-9
SMILES
CSC#N
InChI Key
VYHVQEYOFIYNJP-UHFFFAOYSA-N
InChI
InChI=1S/C2H3NS/c1-4-2-3/h1H3
Names and Synonyms
- Methyl Thiocyanate Common Name
- Thiocyanic acid, methyl ester Synonym
- Methyl sulfocyanate Synonym
- Methyl thiocyanate Synonym
- NSC 9368 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 |
| 1.068 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_thiocyanate | CAS Common Chemistry |
| Boiling Point | 130-133 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3NS/c1-4-2-3/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYHVQEYOFIYNJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51 °C | CAS Common Chemistry |
| Name | Methyl thiocyanate | 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 | 23.79 Ų | RDKit |
| LogP | 0.8304799999999999 | RDKit |
| 0.8305 | RDKit | |
| Molar Refractivity | 19.127999999999997 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
9
8
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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.
External Resources
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Quick conversion
MW = 73.12 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
