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Molecule
3-Methoxybenzenethiol
CAS: 15570-12-4 · C7H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15570-12-4
- Molecular Formula
- C7H8OS
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
15570-12-4
SMILES
COc1cccc(S)c1
InChI Key
QMVAZEHZOPDGHA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3
Names and Synonyms
- 3-Methoxybenzenethiol Synonym
- Benzenethiol, 3-methoxy- Synonym
- Benzenethiol, m-methoxy- Synonym
- 3-Methoxybenzenethiol Synonym
- m-Methoxythiophenol Synonym
- 3-Methoxythiophenol Synonym
- m-Methoxybenzenethiol Synonym
- (m-Methoxyphenyl)thiol Synonym
- 3-Mercaptoanisole Synonym
- 3-Methyloxybenzenethiol Synonym
- 3-Methoxybenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.207 g/mol | RDKit | |
| 140.2 g/mol | chempirical lib | |
| Boiling Point | 224.5 °C | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMVAZEHZOPDGHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264.4-268.3 °C (decomp) | CAS Common Chemistry |
| Name | 3-Methoxybenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.9838999999999996 | RDKit |
| 1.9839 | RDKit | |
| 1.97 | chempirical lib | |
| Molar Refractivity | 40.24600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
80
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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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MW = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
