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2,4-Dimethylbenzenethiol
CAS: 13616-82-5 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13616-82-5
Molecular Formula:
C8H10S
Molecular Weight:
138.235 g/mol
Names and Synonyms:
2,4-Dimethylbenzenethiol
2,4-Dimethylbenzene-1-thiol
NSC 202925
2,4-Dimethylthiophenol
2,4-Thioxylenol
2,4-Dimethylbenzenethiol
2,4-Xylenethiol
Benzenethiol, 2,4-dimethyl-
Identifiers:
SMILES:
Cc1ccc(S)c(C)c1
InChI:
InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.24 g/mol | Legacy Database |
| cas-boiling-point | 204-205 °C None | Legacy Database |
| cas-canonical-smile | SC1=CC=C(C=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AMNLXDDJGGTIPL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91-93 °C None | Legacy Database |
| cas-name | 2,4-Dimethylbenzenethiol None | Legacy Database |
| LogP | 2.5921400000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.235 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.16800000000002 | RDKit |
