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Thioanisole
CAS: 100-68-5 | C7H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-68-5
Molecular Formula:
C7H8S
Molecular Weight:
124.20799999999996 g/mol
Names and Synonyms:
Thioanisole
Phenyl methyl thioether
NSC 57916
Phenyl methyl sulfide
(Methylthio)benzene
Sulfide, methyl phenyl
Thioanisol
Methylphenyl thioether
Thioanisole
(Methylsulfanyl)benzene
Methyl phenyl sulfane
Methyl phenyl sulfide
Benzene, (methylthio)-
Phenylthiomethane
1-Phenyl-1-thiaethane
Anisole, thio-
Identifiers:
SMILES:
CSc1ccccc1
InChI:
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.21 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thioanisole None | Legacy Database |
| cas-boiling-point | 193 °C None | Legacy Database |
| cas-canonical-smile | S(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 1.0533 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HNKJADCVZUBCPG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 127 °C None | Legacy Database |
| cas-name | Thioanisole None | Legacy Database |
| wikipedia-name | Thioanisole None | Legacy Database |
| LogP | 2.4085 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.20799999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.22300000000001 | RDKit |
