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4-(Methylthio)Benzenethiol
CAS: 1122-97-0 | C7H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-97-0
Molecular Formula:
C7H8S2
Molecular Mass:
156.27 g/mol
Names and Synonyms:
4-(Methylthio)Benzenethiol
Benzenethiol, 4-(methylthio)-
Benzenethiol, p-(methylthio)-
4-(Methylthio)benzenethiol
4-(Methylthio)phenyl mercaptan
p-(Methylthio)benzenethiol
4-(Methylsulfanyl)thiophenol
4-(Methylsulfanyl)benzenethiol
4-Methylsulfanylbenzenthiol
Identifiers:
SMILES:
CSc1ccc(S)cc1
InChI:
InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Key Properties
Boiling Point
93-95 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
40-43 °C
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 | 156.27 g/mol | CAS Common Chemistry |
| 156.275 g/mol | RDKit | |
| 156.006742256 g/mol | RDKit | |
| Boiling Point | 93-95 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYMOWQQIZINTJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-43 °C | CAS Common Chemistry |
| Name | 4-(Methylthio)benzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6972000000000005 | RDKit |
| Molar Refractivity | 45.47500000000002 | RDKit |
