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Furfuryl Methyl Disulfide
CAS: 57500-00-2 | C6H8OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57500-00-2
Molecular Formula:
C6H8OS2
Molecular Mass:
160.26 g/mol
Names and Synonyms:
Furfuryl Methyl Disulfide
Furan, 2-[(methyldithio)methyl]-
2-[(Methyldithio)methyl]furan
Methyl furfuryl disulfide
Furfuryl methyl disulfide
2-[(Methyldisulfanyl)methyl]furan
Identifiers:
SMILES:
CSSCc1ccco1
InChI:
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
Key Properties
Boiling Point
50.5-51.5 °C @ Press: 0.50 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 | 160.26 g/mol | CAS Common Chemistry |
| 160.263 g/mol | RDKit | |
| 160.001656876 g/mol | RDKit | |
| Boiling Point | 50.5-51.5 °C @ Press: 0.50 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.51800000000002 | RDKit |
