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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 Weight:
154.23399999999998 g/mol
Names and Synonyms:
3-Methoxythioanisole
1-Methoxy-3-methylsulfanyl-benzene
1-Methoxy-3-(methylsulfanyl)benzene
1-Methoxy-3-methylsulfanylbenzene
NSC 133794
Methyl 3-methoxyphenyl sulfide
3-Methoxyphenyl methyl sulfide
Methyl m-methoxyphenyl sulfide
3-(Methylthio)-1-methoxybenzene
3-Methoxythioanisole
m-Methoxyphenyl methyl sulfide
3-(Methylthio)anisole
m-Anisyl methyl sulfide
1-Methoxy-3-(methylthio)benzene
Anisole, m-(methylthio)-
Benzene, 1-methoxy-3-(methylthio)-
Identifiers:
SMILES:
COc1cccc(SC)c1
InChI:
InChI=1S/C8H10OS/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.23399999999998 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 | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Physical Properties | LogP | 2.4171000000000005 | RDKit |
| molecular_mass | 154.23 g/mol | Legacy Database | |
| cas-boiling-point | 116 °C @ Press: 15 Torr | Legacy Database | |
| cas-canonical-smile | O(C1=CC=CC(SC)=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H10OS/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=IWVQVOXDIOKVBE-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Methoxythioanisole | Legacy Database | |
| Molar | Molar Refractivity | 44.77500000000003 | RDKit |
