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Molecule
2-Methyl-3-(Methyldithio)Furan
CAS: 65505-17-1 · C6H8OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65505-17-1
- Molecular Formula
- C6H8OS2
- Molecular Mass
- 160.26 g/mol
Identifiers
CAS Registry Number
65505-17-1
SMILES
CSSc1ccoc1C
InChI Key
SRUTWBWLFKSTIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
Names and Synonyms
- 2-Methyl-3-(Methyldithio)Furan Synonym
- Furan, 2-methyl-3-(methyldithio)- Synonym
- 2-Methyl-3-(methyldithio)furan Synonym
- Methyl 2-methyl-3-furyl disulfide Synonym
- Methyl Oxycyclosulfide 719 Synonym
- 2-Methyl-3-(methyldisulfanyl)furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.26 g/mol | CAS Common Chemistry |
| 160.26299999999998 g/mol | RDKit | |
| 160.263 g/mol | RDKit | |
| Canonical SMILES | O1C=CC(SSC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRUTWBWLFKSTIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-(methyldithio)furan | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.958120000000001 | RDKit |
| 2.9581 | RDKit | |
| Molar Refractivity | 42.81700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 160.001656876 g/mol | RDKit |
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.
