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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 Weight:
146.29899999999998 g/mol
Names and Synonyms:
Tert-Butyl Sulfide
2-(tert-Butylsulfanyl)-2-methylpropane
2-tert-Butylsulfanyl-2-methylpropane
NSC 4549
Bis(1,1-dimethylethyl) sulfide
2,2,4,4-Tetramethyl-3-thiapentane
Di-tert-butyl sulfide
2,2′-Thiobis[2-methylpropane]
tert-Butyl sulfide
Propane, 2,2′-thiobis[2-methyl-
Identifiers:
SMILES:
CC(C)(C)SC(C)(C)C
InChI:
InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.30 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 149.1 °C None | Legacy Database |
| cas-canonical-smile | S(C(C)(C)C)C(C)(C)C None | Legacy Database |
| cas-density | 1.001 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LNMBCRKRCIMQLW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -9 °C None | Legacy Database |
| cas-name | tert-Butyl sulfide None | Legacy Database |
| LogP | 3.316600000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.29899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.112921576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.09700000000002 | RDKit |
