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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 Mass:
124.21 g/mol
Names and Synonyms:
Thioanisole
Benzene, (methylthio)-
Sulfide, methyl phenyl
(Methylthio)benzene
Anisole, thio-
Methyl phenyl sulfide
Phenyl methyl sulfide
Thioanisole
1-Phenyl-1-thiaethane
Methylphenyl thioether
Thioanisol
Phenylthiomethane
NSC 57916
Phenyl methyl thioether
Methyl phenyl sulfane
(Methylsulfanyl)benzene
Identifiers:
SMILES:
CSc1ccccc1
InChI:
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
193 °C
CAS Common Chemistry
Melting Point
127 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 124.21 g/mol | CAS Common Chemistry |
| 124.20799999999996 g/mol | RDKit | |
| 124.034671256 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0533 g/cm3 @ Temp: 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 | RDKit |
