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Molecule
[(Trimethylsilyl)Thio]Benzene
CAS: 4551-15-9 · C9H14SSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4551-15-9
- Molecular Formula
- C9H14SSi
- Molecular Mass
- 182.36 g/mol
Identifiers
CAS Registry Number
4551-15-9
SMILES
C[Si](C)(C)Sc1ccccc1
InChI Key
VJMQFIRIMMSSRW-UHFFFAOYSA-N
InChI
InChI=1S/C9H14SSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3
Names and Synonyms
- [(Trimethylsilyl)Thio]Benzene Common Name
- Benzene, [(trimethylsilyl)thio]- Synonym
- Silane, trimethyl(phenylthio)- Synonym
- [(Trimethylsilyl)thio]benzene Synonym
- Trimethyl(phenylthio)silane Synonym
- Phenyl trimethylsilyl sulfide Synonym
- Trimethylsilyl phenyl sulfide Synonym
- Phenylthiotrimethylsilane Synonym
- Trimethyl(phenylthiolato)silicon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.36 g/mol | CAS Common Chemistry |
| 182.364 g/mol | RDKit | |
| 184.25 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.963 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S(C=1C=CC=CC1)[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14SSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJMQFIRIMMSSRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [(Trimethylsilyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6136000000000026 | RDKit |
| 3.6136 | RDKit | |
| Molar Refractivity | 55.64500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 182.05854797799998 g/mol | RDKit |
| Boiling Point | 72 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 182.36 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
