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Molecule
2-Methyl-3-(Propyldithio)Furan
CAS: 61197-09-9 · C8H12OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61197-09-9
- Molecular Formula
- C8H12OS2
- Molecular Mass
- 188.32 g/mol
Identifiers
CAS Registry Number
61197-09-9
SMILES
CCCSSc1ccoc1C
InChI Key
YFPPCUTVJGGSQC-UHFFFAOYSA-N
InChI
InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3
Names and Synonyms
- 2-Methyl-3-(Propyldithio)Furan Systematic Name
- Furan, 2-methyl-3-(propyldithio)- Synonym
- 2-Methyl-3-(propyldithio)furan Synonym
- Propyl 2-methyl-3-furyl disulfide Synonym
- 2-Methyl-3-(propyldisulfanyl)furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.32 g/mol | CAS Common Chemistry |
| 188.31699999999998 g/mol | RDKit | |
| 188.317 g/mol | RDKit | |
| Canonical SMILES | O1C=CC(SSCCC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFPPCUTVJGGSQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-(propyldithio)furan | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 3.7383200000000025 | RDKit |
| 3.7383 | RDKit | |
| Molar Refractivity | 52.05100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 188.032957004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 188.32 g/mol. Edit any field — others recompute live.
