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Allylsevenolum
CAS: 57-06-7 | C4H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-06-7
Molecular Formula:
C4H5NS
Molecular Weight:
99.15799999999999 g/mol
Names and Synonyms:
Allylsevenolum
Allyl Isothiocyanate
1-Propene, 3-isothiocyanato-
Isothiocyanic acid, allyl ester
3-Isothiocyanato-1-propene
AITC
Allyl isothiocyanate
2-Propenyl isothiocyanate
Redskin
Oleum sinapis
Senfoel
Carbospol
Allyl thioisocyanate
Allyspol
Allyspol 75EC
NSC 5572
Wasaouro EXT
Wasaouro
Identifiers:
SMILES:
C=CCN=C=S
InChI:
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_isothiocyanate None | Legacy Database |
| cas-boiling-point | 148-154 °C None | Legacy Database |
| cas-canonical-smile | S=C=NCC=C None | Legacy Database |
| cas-density | 1.013-1.020 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80 °C None | Legacy Database |
| cas-name | Allyl isothiocyanate None | Legacy Database |
| wikipedia-name | Allyl isothiocyanate None | Legacy Database |
| LogP | 1.2752 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.15799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.089999999999993 | RDKit |
