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Molecule
Difurfuryl Sulfide
CAS: 13678-67-6 · C10H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13678-67-6
- Molecular Formula
- C10H10O2S
- Molecular Mass
- 194.26 g/mol
Identifiers
CAS Registry Number
13678-67-6
SMILES
c1coc(CSCc2ccco2)c1
InChI Key
UYLKDZXJEKFFHJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2
Names and Synonyms
- Difurfuryl Sulfide Common Name
- Furan, 2,2′-[thiobis(methylene)]bis- Synonym
- Furan, 2,2′-(thiodimethylene)di- Synonym
- 2,2′-[Thiobis(methylene)]bis[furan] Synonym
- Difurfuryl sulfide Synonym
- 2-[[(Furan-2-ylmethyl)sulfanyl]methyl]furan Synonym
- 2-(Furan-2-ylmethylsulfanylmethyl)furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.26 g/mol | CAS Common Chemistry |
| 194.25500000000002 g/mol | RDKit | |
| 194.255 g/mol | RDKit | |
| Canonical SMILES | O1C=CC=C1CSCC=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UYLKDZXJEKFFHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Difurfuryl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.28 Ų | RDKit |
| 25.3 Ų | chempirical lib | |
| LogP | 3.306000000000002 | RDKit |
| 3.306 | RDKit | |
| Molar Refractivity | 52.41500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.04015056 g/mol | RDKit |
| Boiling Point | 135-143 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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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 = 194.26 g/mol. Edit any field — others recompute live.
