Back to Search
Methyl Phenyl Disulfide
CAS: 14173-25-2 | C7H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14173-25-2
Molecular Formula:
C7H8S2
Molecular Mass:
156.28 g/mol
Names and Synonyms:
Methyl Phenyl Disulfide
Disulfide, methyl phenyl
Methyl phenyl disulfide
Phenyl methyl disulfide
NSC 677545
NSC 87076
(Methyldisulfanyl)benzene
Identifiers:
SMILES:
CSSc1ccccc1
InChI:
InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
83-84 °C @ Press: 1 Torr
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 | 156.28 g/mol | CAS Common Chemistry |
| 156.275 g/mol | RDKit | |
| 156.006742256 g/mol | RDKit | |
| Boiling Point | 83-84 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | S(SC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMSQHVXHZCNJEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl phenyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.056700000000001 | RDKit |
| Molar Refractivity | 45.81400000000003 | RDKit |
