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Molecule
Allyl Isothiocyanate
CAS: 57-06-7 · C4H5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-06-7
- Molecular Formula
- C4H5NS
- Molecular Mass
- 99.16 g/mol
Identifiers
CAS Registry Number
57-06-7
SMILES
C=CCN=C=S
InChI Key
ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Names and Synonyms
- Allyl Isothiocyanate Synonym
- 1-Propene, 3-isothiocyanato- Synonym
- Isothiocyanic acid, allyl ester Synonym
- 3-Isothiocyanato-1-propene Synonym
- AITC Synonym
- Allyl isothiocyanate Synonym
- 2-Propenyl isothiocyanate Synonym
- Redskin Synonym
- Oleum sinapis Synonym
- Allylsevenolum Synonym
- Senfoel Synonym
- Carbospol Synonym
- Allyl thioisocyanate Synonym
- Allyspol Synonym
- Allyspol 75EC Synonym
- NSC 5572 Synonym
- Wasaouro EXT Synonym
- Wasaouro Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.16 g/mol | CAS Common Chemistry |
| 99.15799999999999 g/mol | RDKit | |
| 99.158 g/mol | RDKit | |
| 99.151 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 148-154 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NCC=C | CAS Common Chemistry |
| Density | 1.013-1.020 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | Allyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.2752 | RDKit |
| Molar Refractivity | 30.089999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 99.01427016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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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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MW = 99.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NS.
