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Molecule
Sec-Butyl Isothiocyanate
CAS: 4426-79-3 · C5H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4426-79-3
- Molecular Formula
- C5H9NS
- Molecular Mass
- 115.20 g/mol
Identifiers
CAS Registry Number
4426-79-3
SMILES
CCC(C)N=C=S
InChI Key
TUFJIDJGIQOYFY-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
Names and Synonyms
- Sec-Butyl Isothiocyanate Synonym
- Butane, 2-isothiocyanato- Synonym
- Isothiocyanic acid, sec-butyl ester Synonym
- 2-Isothiocyanatobutane Synonym
- sec-Butyl isothiocyanate Synonym
- 2-Butyl isothiocyanate Synonym
- 1-Methylpropyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.20 g/mol | CAS Common Chemistry |
| 115.201 g/mol | RDKit | |
| 115.194 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9322 g/cm3 @ 22 °C | 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 |
| 1.89 | chempirical lib | |
| Molar Refractivity | 34.778999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.045570288 g/mol | RDKit |
| Boiling Point | 62-63 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 115.20 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NS.
