Back to Search
Molecule
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
Identifiers
CAS Registry Number
699-10-5
SMILES
CSSCc1ccccc1
InChI Key
NWYGPVZOBBHKLI-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- Benzyl Methyl Disulfide Common Name
- Disulfide, methyl phenylmethyl Synonym
- Disulfide, benzyl methyl Synonym
- Methyl phenylmethyl disulfide Synonym
- Methyl benzyl disulfide Synonym
- Benzyl methyl disulfide Synonym
- NSC 677547 Synonym
- [(Methyldisulfanyl)methyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.30 g/mol | CAS Common Chemistry |
| 170.30200000000002 g/mol | RDKit | |
| 170.302 g/mol | RDKit | |
| 170.288 g/mol | chempirical lib | |
| 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 |
| 3.1978 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 51.25200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.02239232 g/mol | RDKit |
| Boiling Point | 66 °C @ 0.2 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 = 170.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S2.
