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Molecule
Trimethylsilyl Isothiocyanate
CAS: 2290-65-5 · C4H9NSSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2290-65-5
- Molecular Formula
- C4H9NSSi
- Molecular Mass
- 131.28 g/mol
Identifiers
CAS Registry Number
2290-65-5
SMILES
C[Si](C)(C)N=C=S
InChI Key
XLTUPERVRFLGLJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3
Names and Synonyms
- Trimethylsilyl Isothiocyanate Common Name
- Silane, isothiocyanatotrimethyl- Synonym
- Isothiocyanatotrimethylsilane Synonym
- Trimethylsilyl isothiocyanate Synonym
- Trimethylisothiocyanatosilane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.28 g/mol | CAS Common Chemistry |
| 131.27599999999998 g/mol | RDKit | |
| 131.276 g/mol | RDKit | |
| 131.269 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.931 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylsilyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=N[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLTUPERVRFLGLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33 °C | CAS Common Chemistry |
| Name | Isothiocyanatotrimethylsilane | CAS Common Chemistry |
| Trimethylsilyl isothiocyanate | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 | 1.9241 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 38.372000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 131.022496818 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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Quick conversion
MW = 131.28 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
