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Molecule
Isopropyl Isothiocyanate
CAS: 2253-73-8 · C4H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2253-73-8
- Molecular Formula
- C4H7NS
- Molecular Mass
- 101.17 g/mol
Identifiers
CAS Registry Number
2253-73-8
SMILES
CC(C)N=C=S
InChI Key
VHBFEIBMZHEWSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
Names and Synonyms
- Isopropyl Isothiocyanate Common Name
- Propane, 2-isothiocyanato- Synonym
- Isothiocyanic acid, isopropyl ester Synonym
- 2-Isothiocyanatopropane Synonym
- Isopropyl isothiocyanate Synonym
- 2-Propyl isothiocyanate Synonym
- Putranjivin Synonym
- Putranjivine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.17 g/mol | CAS Common Chemistry |
| 101.174 g/mol | RDKit | |
| 101.167 g/mol | chempirical lib | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9475 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHBFEIBMZHEWSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | Isopropyl 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 | 1.4976 | RDKit |
| 1.5 | chempirical lib | |
| Molar Refractivity | 30.16199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 101.029920224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 101.17 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NS.
