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3,3′-Tetrathiobis[2-Methylfuran]
CAS: 28588-76-3 | C10H10O2S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28588-76-3
Molecular Formula:
C10H10O2S4
Molecular Mass:
290.46 g/mol
Names and Synonyms:
3,3′-Tetrathiobis[2-Methylfuran]
Furan, 3,3′-tetrathiobis[2-methyl-
3,3′-Tetrathiobis[2-methylfuran]
Bis(2-methyl-3-furyl) tetrasulfide
Identifiers:
SMILES:
Cc1occc1SSSSc1ccoc1C
InChI:
InChI=1S/C10H10O2S4/c1-7-9(3-5-11-7)13-15-16-14-10-4-6-12-8(10)2/h3-6H,1-2H3
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 | 290.46 g/mol | CAS Common Chemistry |
| 290.4560000000001 g/mol | RDKit | |
| 289.95636356 g/mol | RDKit | |
| 290.456 g/mol | RDKit | |
| 324.252 g/mol | chempirical lib | |
| Canonical SMILES | O1C=CC(SSSSC=2C=COC2C)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2S4/c1-7-9(3-5-11-7)13-15-16-14-10-4-6-12-8(10)2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCQMHJWTXQMUQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′-Tetrathiobis[2-methylfuran] | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| 14 | chempirical lib | |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| 4 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 26.28 Ų | RDKit |
| 85.13 Ų | chempirical lib | |
| LogP | 5.585240000000003 | RDKit |
| 5.5852 | RDKit | |
| 3.97 | chempirical lib | |
| Molar Refractivity | 73.78600000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| 0.62 | chempirical lib |
