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Sec-Butyl Isothiocyanate
CAS: 4426-79-3 | C5H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4426-79-3
Molecular Formula:
C5H9NS
Molecular Mass:
115.20 g/mol
Names and Synonyms:
Sec-Butyl Isothiocyanate
Butane, 2-isothiocyanato-
Isothiocyanic acid, sec-butyl ester
2-Isothiocyanatobutane
sec-Butyl isothiocyanate
2-Butyl isothiocyanate
1-Methylpropyl isothiocyanate
Identifiers:
SMILES:
CCC(C)N=C=S
InChI:
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
Key Properties
Boiling Point
62-63 °C @ Press: 21 Torr
CAS Common Chemistry
Density
0.93 g/cm³
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 | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9322 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 62-63 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUFJIDJGIQOYFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | sec-Butyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.8877 | RDKit |
| Molar Refractivity | 34.778999999999996 | RDKit |
