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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 Weight:
154.234 g/mol
Names and Synonyms:
4-Methoxybenzylthiol
Benzenemethanethiol, 4-methoxy-
α-Toluenethiol, p-methoxy-
4-Methoxybenzenemethanethiol
(p-Methoxyphenyl)methanethiol
p-Methoxybenzyl mercaptan
p-Methoxybenzenemethanethiol
4-Methoxybenzyl mercaptan
4-Methoxy-α-toluenethiol
(4-Methoxyphenyl)methanethiol
(4-Methoxyphenyl)methylthiol
4-Methoxybenzylthiol
p-Methoxy-α-toluenethiol
p-Methoxybenzylthiol
[4-(Methyloxy)phenyl]methanethiol
4-Methoxytoluenethiol
4-Methoxy-alpha-toluenethiol
Identifiers:
SMILES:
COc1ccc(CS)cc1
InChI:
InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.23 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Methoxybenzylthiol | Legacy Database | |
| cas-boiling-point | 89-94 °C @ Press: 2.5 Torr | Legacy Database | |
| cas-canonical-smile | SCC1=CC=C(OC)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=PTDVPWWJRCOIIO-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Methoxy-α-toluenethiol | Legacy Database | |
| wikipedia-name | 4-Methoxybenzylthiol | Legacy Database | |
| LogP | 2.125 | RDKit | |
| Molecular | Molecular Weight | 154.234 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.04523594 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 45.684000000000026 | RDKit |
