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3-Methoxybenzenethiol
CAS: 15570-12-4 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15570-12-4
Molecular Formula:
C7H8OS
Molecular Weight:
140.207 g/mol
Names and Synonyms:
3-Methoxybenzenethiol
Benzenethiol, 3-methoxy-
Benzenethiol, m-methoxy-
3-Methoxybenzenethiol
m-Methoxythiophenol
3-Methoxythiophenol
m-Methoxybenzenethiol
(m-Methoxyphenyl)thiol
3-Mercaptoanisole
3-Methyloxybenzenethiol
3-Methoxybenzene-1-thiol
Identifiers:
SMILES:
COc1cccc(S)c1
InChI:
InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.207 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9838999999999996 | RDKit |
| molecular_mass | 140.21 g/mol | Legacy Database |
| cas-boiling-point | 224.5 °C None | Legacy Database |
| cas-canonical-smile | SC1=CC=CC(OC)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QMVAZEHZOPDGHA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 264.4-268.3 °C (decomp) None | Legacy Database |
| cas-name | 3-Methoxybenzenethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.24600000000002 | RDKit |
