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Molecule
4-Methylbenzenethiol
CAS: 106-45-6 · C7H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-45-6
- Molecular Formula
- C7H8S
- Molecular Mass
- 124.21 g/mol
Identifiers
CAS Registry Number
106-45-6
SMILES
Cc1ccc(S)cc1
InChI Key
WLHCBQAPPJAULW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Names and Synonyms
- 4-Methylbenzenethiol Synonym
- Benzenethiol, 4-methyl- Synonym
- p-Toluenethiol Synonym
- 4-Methylbenzenethiol Synonym
- p-Thiocresol Synonym
- p-Tolyl mercaptan Synonym
- 4-Methylphenyl mercaptan Synonym
- 4-Toluenethiol Synonym
- p-Methylbenzenethiol Synonym
- 4-Thiocresol Synonym
- p-Tolylthiol Synonym
- p-Thiolcresol Synonym
- 1-Mercapto-4-methylbenzene Synonym
- p-Methylphenyl mercaptan Synonym
- p-Mercaptotoluene Synonym
- 4-Methyl-1-thiophenol Synonym
- 4-Methylphenylthiol Synonym
- 4-Mercaptotoluene Synonym
- p-Methylphenylthiol Synonym
- 4-Methylthiophenol Synonym
- p-Methylthiophenol Synonym
- NSC 2227 Synonym
- NSC 229565 Synonym
- p-Methylbenzenthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999998 g/mol | RDKit | |
| 124.208 g/mol | RDKit | |
| 124.201 g/mol | chempirical lib | |
| Canonical SMILES | SC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLHCBQAPPJAULW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | 4-Methylbenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.2837199999999998 | RDKit |
| 2.2837 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 38.43100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.034671256 g/mol | RDKit |
| Boiling Point | 195 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 124.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S.
