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Molecule
4-Ethylbenzenethiol
CAS: 4946-13-8 · C8H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4946-13-8
- Molecular Formula
- C8H10S
- Molecular Mass
- 138.23 g/mol
Identifiers
CAS Registry Number
4946-13-8
SMILES
CCc1ccc(S)cc1
InChI Key
WWQQPHUHTAZWDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
Names and Synonyms
- 4-Ethylbenzenethiol Systematic Name
- Benzenethiol, 4-ethyl- Synonym
- Benzenethiol, p-ethyl- Synonym
- 4-Ethylbenzenethiol Synonym
- p-Ethylbenzenethiol Synonym
- p-Ethylthiophenol Synonym
- p-Ethylphenylmercaptan Synonym
- 4-Ethylthiophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.23 g/mol | CAS Common Chemistry |
| 138.23499999999999 g/mol | RDKit | |
| 138.235 g/mol | RDKit | |
| 138.228 g/mol | chempirical lib | |
| Canonical SMILES | SC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWQQPHUHTAZWDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethylbenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.537700000000001 | RDKit |
| 2.5377 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 43.072000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.05032132 g/mol | RDKit |
| Boiling Point | 207-209 °C @ 730 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
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MW = 138.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
