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Tert-Butyl Isothiocyanate
CAS: 590-42-1 | C5H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-42-1
Molecular Formula:
C5H9NS
Molecular Mass:
115.20 g/mol
Names and Synonyms:
Tert-Butyl Isothiocyanate
Propane, 2-isothiocyanato-2-methyl-
Isothiocyanic acid, tert-butyl ester
2-Isothiocyanato-2-methylpropane
tert-Butyl isothiocyanate
1,1-Dimethylethyl isothiocyanate
Identifiers:
SMILES:
CC(C)(C)N=C=S
InChI:
InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Melting Point
10.5 °C
CAS Common Chemistry
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 | 115.20 g/mol | CAS Common Chemistry |
| 115.201 g/mol | RDKit | |
| 115.045570288 g/mol | RDKit | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFWFRTVIIMTOLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.5 °C | CAS Common Chemistry |
| Name | tert-Butyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.8877 | RDKit |
| Molar Refractivity | 34.778999999999996 | RDKit |
