Back to Search
Molecule
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
Identifiers
CAS Registry Number
2396-68-1
SMILES
CC(C)(C)c1ccc(S)cc1
InChI Key
GNXBFFHXJDZGEK-UHFFFAOYSA-N
InChI
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
Names and Synonyms
- 4-Tert-Butylthiophenol Synonym
- Benzenethiol, 4-(1,1-dimethylethyl)- Synonym
- Benzenethiol, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzenethiol Synonym
- 4-tert-Butylthiophenol Synonym
- p-tert-Butylbenzenethiol Synonym
- 4-tert-Butylbenzenethiol Synonym
- p-tert-Butylthiophenol Synonym
- p-tert-Butylphenyl mercaptan Synonym
- p-tert-Butylphenylthiol Synonym
- NSC 229514 Synonym
- NSC 26804 Synonym
- NSC 57807 Synonym
- 4-Tertbutylbenzenethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.29 g/mol | CAS Common Chemistry |
| 166.289 g/mol | RDKit | |
| 166.282 g/mol | chempirical lib | |
| 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 |
| 3.2728 | RDKit | |
| 3.43 | chempirical lib | |
| Molar Refractivity | 52.39400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.081621448 g/mol | RDKit |
| Boiling Point | 109-110 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 166.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14S.
