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Molecule
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
Identifiers
CAS Registry Number
56601-42-4
SMILES
S=C=NC1CC1
InChI Key
JGFBQFKZKSSODQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
Names and Synonyms
- Cyclopropyl Isothiocyanate Synonym
- Cyclopropane, isothiocyanato- Synonym
- Isothiocyanatocyclopropane Synonym
- Cyclopropyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.16 g/mol | CAS Common Chemistry |
| 99.158 g/mol | RDKit | |
| 99.151 g/mol | chempirical lib | |
| 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 |
| 1.26 | chempirical lib | |
| Molar Refractivity | 28.04799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | 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
140
120
100
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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.
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.
