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Molecule
3-Methylbenzenethiol
CAS: 108-40-7 · C7H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-40-7
- Molecular Formula
- C7H8S
- Molecular Mass
- 124.21 g/mol
Identifiers
CAS Registry Number
108-40-7
SMILES
Cc1cccc(S)c1
InChI Key
WRXOZRLZDJAYDR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Names and Synonyms
- 3-Methylbenzenethiol Systematic Name
- Benzenethiol, 3-methyl- Synonym
- m-Toluenethiol Synonym
- 3-Methylbenzenethiol Synonym
- m-Thiocresol Synonym
- m-Tolyl mercaptan Synonym
- m-Methylbenzenethiol Synonym
- m-Methylthiophenol Synonym
- 3-Methylthiophenol Synonym
- m-Mercaptotoluene Synonym
- (3-Methylphenyl)thiol Synonym
- 3-Methylphenyl mercaptan Synonym
- m-Tolylthiol Synonym
- 3-Mercaptotoluene Synonym
- NSC 81219 Synonym
- 3-Methylbenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.21 g/mol | CAS Common Chemistry |
| 124.208 g/mol | RDKit | |
| 124.201 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRXOZRLZDJAYDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 3-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 | 2.2837199999999998 | 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
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
