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Molecule
4-Methoxybenzylthiol
CAS: 6258-60-2 · C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6258-60-2
- Molecular Formula
- C8H10OS
- Molecular Mass
- 154.23 g/mol
Identifiers
CAS Registry Number
6258-60-2
SMILES
COc1ccc(CS)cc1
InChI Key
PTDVPWWJRCOIIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
Names and Synonyms
- 4-Methoxybenzylthiol Synonym
- Benzenemethanethiol, 4-methoxy- Synonym
- α-Toluenethiol, p-methoxy- Synonym
- 4-Methoxybenzenemethanethiol Synonym
- (p-Methoxyphenyl)methanethiol Synonym
- p-Methoxybenzyl mercaptan Synonym
- p-Methoxybenzenemethanethiol Synonym
- 4-Methoxybenzyl mercaptan Synonym
- 4-Methoxy-α-toluenethiol Synonym
- (4-Methoxyphenyl)methanethiol Synonym
- (4-Methoxyphenyl)methylthiol Synonym
- 4-Methoxybenzylthiol Synonym
- p-Methoxy-α-toluenethiol Synonym
- p-Methoxybenzylthiol Synonym
- [4-(Methyloxy)phenyl]methanethiol Synonym
- 4-Methoxytoluenethiol Synonym
- 4-Methoxy-alpha-toluenethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.23 g/mol | CAS Common Chemistry |
| 154.234 g/mol | RDKit | |
| 154.227 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methoxybenzylthiol | CAS Common Chemistry |
| Canonical SMILES | SCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTDVPWWJRCOIIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-α-toluenethiol | CAS Common Chemistry |
| 4-Methoxybenzylthiol | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.125 | RDKit |
| Molar Refractivity | 45.684000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.04523594 g/mol | RDKit |
| Boiling Point | 89-94 °C @ 2.5 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 |
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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 = 154.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10OS.
