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Molecule
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
Identifiers
CAS Registry Number
14173-25-2
SMILES
CSSc1ccccc1
InChI Key
LMSQHVXHZCNJEP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Methyl Phenyl Disulfide Common Name
- Disulfide, methyl phenyl Synonym
- Methyl phenyl disulfide Synonym
- Phenyl methyl disulfide Synonym
- NSC 677545 Synonym
- NSC 87076 Synonym
- (Methyldisulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.28 g/mol | CAS Common Chemistry |
| 156.275 g/mol | RDKit | |
| 158.154 g/mol | chempirical lib | |
| 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 |
| 3.0567 | RDKit | |
| Molar Refractivity | 45.81400000000003 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 | 83-84 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 156.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8S2.
