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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 Weight:
124.208 g/mol
Names and Synonyms:
3-Methylbenzenethiol
3-Methylbenzene-1-thiol
NSC 81219
3-Mercaptotoluene
m-Tolylthiol
3-Methylphenyl mercaptan
(3-Methylphenyl)thiol
m-Mercaptotoluene
3-Methylthiophenol
m-Methylthiophenol
m-Methylbenzenethiol
m-Tolyl mercaptan
m-Thiocresol
3-Methylbenzenethiol
m-Toluenethiol
Benzenethiol, 3-methyl-
Identifiers:
SMILES:
Cc1cccc(S)c1
InChI:
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.208 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2837199999999998 | RDKit |
| molecular_mass | 124.21 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 195 °C None | Legacy Database |
| cas-canonical-smile | SC1=CC=CC(=C1)C None | Legacy Database |
| cas-density | 1.044 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WRXOZRLZDJAYDR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-20 °C None | Legacy Database |
| cas-name | 3-Methylbenzenethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.43100000000001 | RDKit |
