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2,5-Dimethylbenzenethiol
CAS: 4001-61-0 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4001-61-0
Molecular Formula:
C8H10S
Molecular Weight:
138.235 g/mol
Names and Synonyms:
2,5-Dimethylbenzenethiol
Benzenethiol, 2,5-dimethyl-
2,5-Xylenethiol
2,5-Dimethylbenzenethiol
2,5-Dimethylthiophenol
2,5-Dimethylbenzene-1-thiol
Identifiers:
SMILES:
Cc1ccc(C)c(S)c1
InChI:
InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.5921400000000006 | RDKit |
| molecular_mass | 138.24 g/mol | Legacy Database |
| cas-boiling-point | 211-212 °C None | Legacy Database |
| cas-canonical-smile | SC1=CC(=CC=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NHAUBUMQRJWWAT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethylbenzenethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.16800000000002 | RDKit |
