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Benzyl Methyl Disulfide
CAS: 699-10-5 | C8H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-10-5
Molecular Formula:
C8H10S2
Molecular Mass:
170.30 g/mol
Names and Synonyms:
Benzyl Methyl Disulfide
Disulfide, methyl phenylmethyl
Disulfide, benzyl methyl
Methyl phenylmethyl disulfide
Methyl benzyl disulfide
Benzyl methyl disulfide
NSC 677547
[(Methyldisulfanyl)methyl]benzene
Identifiers:
SMILES:
CSSCc1ccccc1
InChI:
InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Key Properties
Boiling Point
66 °C @ Press: 0.2 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 | 170.30 g/mol | CAS Common Chemistry |
| 170.30200000000002 g/mol | RDKit | |
| 170.02239232 g/mol | RDKit | |
| Boiling Point | 66 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | S(SCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWYGPVZOBBHKLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl methyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.197800000000001 | RDKit |
| Molar Refractivity | 51.25200000000003 | RDKit |
