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3-Methylthiopropyl Isothiocyanate
CAS: 505-79-3 | C5H9NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-79-3
Molecular Formula:
C5H9NS2
Molecular Weight:
147.268 g/mol
Names and Synonyms:
3-Methylthiopropyl Isothiocyanate
Propane, 1-isothiocyanato-3-(methylthio)-
Isothiocyanic acid, 3-(methylthio)propyl ester
1-Isothiocyanato-3-(methylthio)propane
3-Methylthiopropyl isothiocyanate
Iberverin
3-Methylsulfanylpropylisothiocyanate
1-Isothiocyanato-3-(methylsulfanyl)propane
1-Isothiocyanato-3-methylsulfanylpropane
Identifiers:
SMILES:
CSCCCN=C=S
InChI:
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.27 g/mol | Legacy Database |
| cas-boiling-point | 116 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | S=C=NCCCSC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LDKSCZJUIURGMW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylthiopropyl isothiocyanate None | Legacy Database |
| LogP | 1.8423 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.268 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.017641288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 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 | 42.892000000000024 | RDKit |
