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Molecule
Thioanisole
CAS: 100-68-5 · C7H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-68-5
- Molecular Formula
- C7H8S
- Molecular Mass
- 124.21 g/mol
Identifiers
CAS Registry Number
100-68-5
SMILES
CSc1ccccc1
InChI Key
HNKJADCVZUBCPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Thioanisole Common Name
- Benzene, (methylthio)- Synonym
- Sulfide, methyl phenyl Synonym
- (Methylthio)benzene Synonym
- Anisole, thio- Synonym
- Methyl phenyl sulfide Synonym
- Phenyl methyl sulfide Synonym
- Thioanisole Synonym
- 1-Phenyl-1-thiaethane Synonym
- Methylphenyl thioether Synonym
- Thioanisol Synonym
- Phenylthiomethane Synonym
- NSC 57916 Synonym
- Phenyl methyl thioether Synonym
- Methyl phenyl sulfane Synonym
- (Methylsulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999996 g/mol | RDKit | |
| 124.208 g/mol | RDKit | |
| 126.094 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0533 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioanisole | CAS Common Chemistry |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNKJADCVZUBCPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Thioanisole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4085 | RDKit |
| Molar Refractivity | 38.22300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 124.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 124.21 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S.
