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Molecule
2-(Trimethylsilyl)-1,3-Dithiane
CAS: 13411-42-2 · C7H16S2Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13411-42-2
- Molecular Formula
- C7H16S2Si
- Molecular Mass
- 192.43 g/mol
Identifiers
CAS Registry Number
13411-42-2
SMILES
C[Si](C)(C)C1SCCCS1
InChI Key
BTTUMVHWIAXYPJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H16S2Si/c1-10(2,3)7-8-5-4-6-9-7/h7H,4-6H2,1-3H3
Names and Synonyms
- 2-(Trimethylsilyl)-1,3-Dithiane Synonym
- 1,3-Dithiane, 2-(trimethylsilyl)- Synonym
- Silane, m-dithian-2-yltrimethyl- Synonym
- Silane, 1,3-dithian-2-yltrimethyl- Synonym
- 2-(Trimethylsilyl)-1,3-dithiane Synonym
- (1,3-Dithian-2-yl)trimethylsilane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.43 g/mol | CAS Common Chemistry |
| 192.42499999999995 g/mol | RDKit | |
| 192.425 g/mol | RDKit | |
| 192.411 g/mol | chempirical lib | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.014 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S1CCCSC1[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16S2Si/c1-10(2,3)7-8-5-4-6-9-7/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTTUMVHWIAXYPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trimethylsilyl)-1,3-dithiane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0600000000000014 | RDKit |
| 3.06 | RDKit | |
| Molar Refractivity | 56.66700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 192.04626904199998 g/mol | RDKit |
| Boiling Point | 85 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 192.43 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
