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Tert-Butyl Sulfide
CAS: 107-47-1 | C8H18S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-47-1
Molecular Formula:
C8H18S
Molecular Mass:
146.30 g/mol
Names and Synonyms:
Tert-Butyl Sulfide
Propane, 2,2′-thiobis[2-methyl-
tert-Butyl sulfide
2,2′-Thiobis[2-methylpropane]
Di-tert-butyl sulfide
2,2,4,4-Tetramethyl-3-thiapentane
Bis(1,1-dimethylethyl) sulfide
NSC 4549
2-tert-Butylsulfanyl-2-methylpropane
2-(tert-Butylsulfanyl)-2-methylpropane
Identifiers:
SMILES:
CC(C)(C)SC(C)(C)C
InChI:
InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3
Key Properties
Boiling Point
149.1 °C
CAS Common Chemistry
Melting Point
-9 °C
CAS Common Chemistry
Density
1.00 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 | 146.30 g/mol | CAS Common Chemistry |
| 146.29899999999998 g/mol | RDKit | |
| 146.112921576 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.001 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 149.1 °C | CAS Common Chemistry |
| Canonical SMILES | S(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNMBCRKRCIMQLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | tert-Butyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.316600000000002 | RDKit |
| Molar Refractivity | 47.09700000000002 | RDKit |
