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Molecule
3,4-Dimethylbenzenethiol
CAS: 18800-53-8 · C8H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18800-53-8
- Molecular Formula
- C8H10S
- Molecular Mass
- 138.24 g/mol
Identifiers
CAS Registry Number
18800-53-8
SMILES
Cc1ccc(S)cc1C
InChI Key
IDKCKPBAFOIONK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
Names and Synonyms
- 3,4-Dimethylbenzenethiol Systematic Name
- Benzenethiol, 3,4-dimethyl- Synonym
- 3,4-Xylenethiol Synonym
- 3,4-Dimethylbenzenethiol Synonym
- 3,4-Dimethylthiophenol Synonym
- 3,4-Dimethylbenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.24 g/mol | CAS Common Chemistry |
| 138.23499999999999 g/mol | RDKit | |
| 138.235 g/mol | RDKit | |
| 138.228 g/mol | chempirical lib | |
| Canonical SMILES | SC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDKCKPBAFOIONK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.5921400000000006 | RDKit |
| 2.5921 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 43.16800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.05032132 g/mol | RDKit |
| Boiling Point | 132.5 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S.
