Back to Search
Molecule
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
Identifiers
CAS Registry Number
1122-97-0
SMILES
CSc1ccc(S)cc1
InChI Key
KYMOWQQIZINTJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Names and Synonyms
- 4-(Methylthio)Benzenethiol Synonym
- Benzenethiol, 4-(methylthio)- Synonym
- Benzenethiol, p-(methylthio)- Synonym
- 4-(Methylthio)benzenethiol Synonym
- 4-(Methylthio)phenyl mercaptan Synonym
- p-(Methylthio)benzenethiol Synonym
- 4-(Methylsulfanyl)thiophenol Synonym
- 4-(Methylsulfanyl)benzenethiol Synonym
- 4-Methylsulfanylbenzenthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.27 g/mol | CAS Common Chemistry |
| 156.275 g/mol | RDKit | |
| 158.154 g/mol | chempirical lib | |
| 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 |
| 2.6972 | RDKit | |
| Molar Refractivity | 45.47500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 156.006742256 g/mol | RDKit |
| Boiling Point | 93-95 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 156.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S2.
