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Molecule
3-Methoxythioanisole
CAS: 2388-74-1 · C8H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2388-74-1
- Molecular Formula
- C8H10OS
- Molecular Mass
- 154.23 g/mol
Identifiers
CAS Registry Number
2388-74-1
SMILES
COc1cccc(SC)c1
InChI Key
IWVQVOXDIOKVBE-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
Names and Synonyms
- 3-Methoxythioanisole Systematic Name
- Benzene, 1-methoxy-3-(methylthio)- Synonym
- Anisole, m-(methylthio)- Synonym
- 1-Methoxy-3-(methylthio)benzene Synonym
- m-Anisyl methyl sulfide Synonym
- 3-(Methylthio)anisole Synonym
- m-Methoxyphenyl methyl sulfide Synonym
- 3-Methoxythioanisole Synonym
- 3-(Methylthio)-1-methoxybenzene Synonym
- Methyl m-methoxyphenyl sulfide Synonym
- 3-Methoxyphenyl methyl sulfide Synonym
- Methyl 3-methoxyphenyl sulfide Synonym
- NSC 133794 Synonym
- 1-Methoxy-3-methylsulfanylbenzene Synonym
- 1-Methoxy-3-(methylsulfanyl)benzene Synonym
- 1-Methoxy-3-methylsulfanyl-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.234 g/mol | RDKit | |
| 154.227 g/mol | chempirical lib | |
| 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 |
| 2.4171 | RDKit | |
| 2.36 | chempirical lib | |
| Molar Refractivity | 44.77500000000003 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 | 116 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
