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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
Names and Synonyms:
4-Methylbenzenethiol
Benzenethiol, 4-methyl-
p-Toluenethiol
4-Methylbenzenethiol
p-Thiocresol
p-Tolyl mercaptan
4-Methylphenyl mercaptan
4-Toluenethiol
p-Methylbenzenethiol
4-Thiocresol
p-Tolylthiol
p-Thiolcresol
1-Mercapto-4-methylbenzene
p-Methylphenyl mercaptan
p-Mercaptotoluene
4-Methyl-1-thiophenol
4-Methylphenylthiol
4-Mercaptotoluene
p-Methylphenylthiol
4-Methylthiophenol
p-Methylthiophenol
NSC 2227
NSC 229565
p-Methylbenzenthiol
Identifiers:
SMILES:
Cc1ccc(S)cc1
InChI:
InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Key Properties
Boiling Point
195 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
43-44 °C
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 | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999998 g/mol | RDKit | |
| 124.034671256 g/mol | RDKit | |
| Boiling Point | 195 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.43100000000001 | RDKit |
