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Propyl Isothiocyanate
CAS: 628-30-8 | C4H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-30-8
Molecular Formula:
C4H7NS
Molecular Weight:
101.17399999999998 g/mol
Names and Synonyms:
Propyl Isothiocyanate
Propane, 1-isothiocyanato-
Isothiocyanic acid, propyl ester
1-Isothiocyanatopropane
Propyl isothiocyanate
n-Propyl isothiocyanate
Identifiers:
SMILES:
CCCN=C=S
InChI:
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
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 | 101.17399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.029920224 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4992 | RDKit |
| molecular_mass | 101.17 g/mol | Legacy Database |
| cas-boiling-point | 153 °C None | Legacy Database |
| cas-canonical-smile | S=C=NCCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KKASGUHLXWAKEZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propyl isothiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.18399999999999 | RDKit |
