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Molecule
2-Methylbenzenethiol
CAS: 137-06-4 · C7H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 137-06-4
- Molecular Formula
- C7H8S
- Molecular Mass
- 124.21 g/mol
Identifiers
CAS Registry Number
137-06-4
SMILES
Cc1ccccc1S
InChI Key
LXUNZSDDXMPKLP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Names and Synonyms
- 2-Methylbenzenethiol Systematic Name
- Benzenethiol, 2-methyl- Synonym
- o-Toluenethiol Synonym
- 2-Methylbenzenethiol Synonym
- o-Thiocresol Synonym
- o-Methylbenzenethiol Synonym
- o-Methylthiophenol Synonym
- 2-Methylthiophenol Synonym
- o-Mercaptotoluene Synonym
- 2-Toluenethiol Synonym
- o-Tolyl mercaptan Synonym
- 2-Methylphenylthiol Synonym
- o-Tolylthiol Synonym
- NSC 80655 Synonym
- 2-Methylbenzothiol Synonym
- 2-Methylbenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999998 g/mol | RDKit | |
| 124.208 g/mol | RDKit | |
| 124.201 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.041 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | SC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXUNZSDDXMPKLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 2-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 | 2.283720000000001 | RDKit |
| 2.2837 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 38.43100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 124.21 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S.
