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3-Methylbenzenethiol
CAS: 108-40-7 | C7H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-40-7
Molecular Formula:
C7H8S
Molecular Mass:
124.21 g/mol
Names and Synonyms:
3-Methylbenzenethiol
Benzenethiol, 3-methyl-
m-Toluenethiol
3-Methylbenzenethiol
m-Thiocresol
m-Tolyl mercaptan
m-Methylbenzenethiol
m-Methylthiophenol
3-Methylthiophenol
m-Mercaptotoluene
(3-Methylphenyl)thiol
3-Methylphenyl mercaptan
m-Tolylthiol
3-Mercaptotoluene
NSC 81219
3-Methylbenzene-1-thiol
Identifiers:
SMILES:
Cc1cccc(S)c1
InChI:
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Key Properties
Boiling Point
195 °C
CAS Common Chemistry
Melting Point
<-20 °C
CAS Common Chemistry
Density
1.04 g/cm³
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 |
| 124.208 g/mol | RDKit | |
| 124.034671256 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRXOZRLZDJAYDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 3-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 |
