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2-(Trimethylsilyl)-1,3-Dithiane
CAS: 13411-42-2 | C7H16S2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13411-42-2
Molecular Formula:
C7H16S2Si
Molecular Mass:
192.43 g/mol
Names and Synonyms:
2-(Trimethylsilyl)-1,3-Dithiane
1,3-Dithiane, 2-(trimethylsilyl)-
Silane, m-dithian-2-yltrimethyl-
Silane, 1,3-dithian-2-yltrimethyl-
2-(Trimethylsilyl)-1,3-dithiane
(1,3-Dithian-2-yl)trimethylsilane
Identifiers:
SMILES:
C[Si](C)(C)C1SCCCS1
InChI:
InChI=1S/C7H16S2Si/c1-10(2,3)7-8-5-4-6-9-7/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
85 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.01 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 | 192.43 g/mol | CAS Common Chemistry |
| 192.42499999999995 g/mol | RDKit | |
| 192.04626904199998 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.014 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 85 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 56.66700000000004 | RDKit |
