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4-Tert-Butylthiophenol
CAS: 2396-68-1 | C10H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2396-68-1
Molecular Formula:
C10H14S
Molecular Mass:
166.29 g/mol
Names and Synonyms:
4-Tert-Butylthiophenol
Benzenethiol, 4-(1,1-dimethylethyl)-
Benzenethiol, p-tert-butyl-
4-(1,1-Dimethylethyl)benzenethiol
4-tert-Butylthiophenol
p-tert-Butylbenzenethiol
4-tert-Butylbenzenethiol
p-tert-Butylthiophenol
p-tert-Butylphenyl mercaptan
p-tert-Butylphenylthiol
NSC 229514
NSC 26804
NSC 57807
4-Tertbutylbenzenethiol
Identifiers:
SMILES:
CC(C)(C)c1ccc(S)cc1
InChI:
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
Key Properties
Boiling Point
109-110 °C @ Press: 13 Torr
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 | 166.29 g/mol | CAS Common Chemistry |
| 166.289 g/mol | RDKit | |
| 166.081621448 g/mol | RDKit | |
| Boiling Point | 109-110 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNXBFFHXJDZGEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylthiophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.272800000000002 | RDKit |
| Molar Refractivity | 52.39400000000004 | RDKit |
