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Tert-Butyl Disulfide
CAS: 110-06-5 | C8H18S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-06-5
Molecular Formula:
C8H18S2
Molecular Mass:
178.37 g/mol
Names and Synonyms:
Tert-Butyl Disulfide
Disulfide, bis(1,1-dimethylethyl)
tert-Butyl disulfide
Bis(1,1-dimethylethyl) disulfide
Di-tert-butyl disulfide
2,2,5,5-Tetramethyl-3,4-dithiahexane
Bis(tert-butyl)disulfide
NSC 677434
2-(tert-Butyldisulfanyl)-2-methylpropane
Identifiers:
SMILES:
CC(C)(C)SSC(C)(C)C
InChI:
InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3
Key Properties
Boiling Point
72 °C
CAS Common Chemistry
Melting Point
-5 °C
CAS Common Chemistry
Density
0.92 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 | 178.37 g/mol | CAS Common Chemistry |
| 178.36599999999999 g/mol | RDKit | |
| 178.084992576 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9229 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 72 °C | CAS Common Chemistry |
| Canonical SMILES | S(SC(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKCNDTDWDGQHSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5 °C | CAS Common Chemistry |
| Name | tert-Butyl disulfide | 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 | 3.964800000000003 | RDKit |
| Molar Refractivity | 54.68800000000004 | RDKit |
