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Molecule
Furfuryl Methyl Disulfide
CAS: 57500-00-2 · C6H8OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57500-00-2
- Molecular Formula
- C6H8OS2
- Molecular Mass
- 160.26 g/mol
Identifiers
CAS Registry Number
57500-00-2
SMILES
CSSCc1ccco1
InChI Key
CLSLQQCDHOZMDT-UHFFFAOYSA-N
InChI
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
Names and Synonyms
- Furfuryl Methyl Disulfide Common Name
- Furan, 2-[(methyldithio)methyl]- Synonym
- 2-[(Methyldithio)methyl]furan Synonym
- Methyl furfuryl disulfide Synonym
- Furfuryl methyl disulfide Synonym
- 2-[(Methyldisulfanyl)methyl]furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.26 g/mol | CAS Common Chemistry |
| 160.263 g/mol | RDKit | |
| Canonical SMILES | O1C=CC=C1CSSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLSLQQCDHOZMDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furfuryl methyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.790800000000001 | RDKit |
| 2.7908 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 43.51800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 160.001656876 g/mol | RDKit |
| Boiling Point | 50.5-51.5 °C @ 0.50 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
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MW = 160.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8OS2.
