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Molecule
Bis(2-Methyl-3-Furyl) Disulfide
CAS: 28588-75-2 · C10H10O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28588-75-2
- Molecular Formula
- C10H10O2S2
- Molecular Mass
- 226.32 g/mol
Identifiers
CAS Registry Number
28588-75-2
SMILES
Cc1occc1SSc1ccoc1C
InChI Key
OHDFENKFSKIFBJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
Names and Synonyms
- Bis(2-Methyl-3-Furyl) Disulfide Common Name
- Furan, 3,3′-dithiobis[2-methyl- Synonym
- 3,3′-Dithiobis[2-methylfuran] Synonym
- Bis(2-methyl-3-furyl) disulfide Synonym
- Bis(2-methylfuran-3-yl) disulfide Synonym
- Di(2-methylfuran-3-yl) disulfide Synonym
- 1,2-Bis(2-methylfuran-3-yl)disulfane Synonym
- 2-Methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.32 g/mol | CAS Common Chemistry |
| 226.322 g/mol | RDKit | |
| Canonical SMILES | O1C=CC(SSC=2C=COC2C)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHDFENKFSKIFBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-methyl-3-furyl) disulfide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.28 Ų | RDKit |
| LogP | 4.288840000000002 | RDKit |
| 4.2888 | RDKit | |
| Molar Refractivity | 58.60400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 226.01222156 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 = 226.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2S2.
