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Cyclopropyl Isothiocyanate
CAS: 56601-42-4 | C4H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56601-42-4
Molecular Formula:
C4H5NS
Molecular Mass:
99.16 g/mol
Names and Synonyms:
Cyclopropyl Isothiocyanate
Cyclopropane, isothiocyanato-
Isothiocyanatocyclopropane
Cyclopropyl isothiocyanate
Identifiers:
SMILES:
S=C=NC1CC1
InChI:
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.16 g/mol | CAS Common Chemistry |
| 99.158 g/mol | RDKit | |
| 99.01427016 g/mol | RDKit | |
| Canonical SMILES | S=C=NC1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JGFBQFKZKSSODQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.2516 | RDKit |
| Molar Refractivity | 28.04799999999999 | RDKit |
