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3-Methoxythioanisole
CAS: 2388-74-1 | C8H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2388-74-1
Molecular Formula:
C8H10OS
Molecular Mass:
154.23 g/mol
Names and Synonyms:
3-Methoxythioanisole
Benzene, 1-methoxy-3-(methylthio)-
Anisole, m-(methylthio)-
1-Methoxy-3-(methylthio)benzene
m-Anisyl methyl sulfide
3-(Methylthio)anisole
m-Methoxyphenyl methyl sulfide
3-Methoxythioanisole
3-(Methylthio)-1-methoxybenzene
Methyl m-methoxyphenyl sulfide
3-Methoxyphenyl methyl sulfide
Methyl 3-methoxyphenyl sulfide
NSC 133794
1-Methoxy-3-methylsulfanylbenzene
1-Methoxy-3-(methylsulfanyl)benzene
1-Methoxy-3-methylsulfanyl-benzene
Identifiers:
SMILES:
COc1cccc(SC)c1
InChI:
InChI=1S/C8H10OS/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
Key Properties
Boiling Point
116 °C @ Press: 15 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.04523594 g/mol | RDKit | |
| Boiling Point | 116 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(SC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWVQVOXDIOKVBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxythioanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.4171000000000005 | RDKit |
| Molar Refractivity | 44.77500000000003 | RDKit |
