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2-Methyl-5-(Methylthio)Furan
CAS: 13678-59-6 | C6H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13678-59-6
Molecular Formula:
C6H8OS
Molecular Mass:
128.20 g/mol
Names and Synonyms:
2-Methyl-5-(Methylthio)Furan
Furan, 2-methyl-5-(methylthio)-
2-Methyl-5-(methylthio)furan
Methyl 5-methylfuryl sulfide
5-Methyl-2-(methylthio)furan
2-Methyl-5-methylsulfanylfuran
Identifiers:
SMILES:
CSc1ccc(C)o1
InChI:
InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3
Key Properties
Boiling Point
80 °C @ Press: 45-50 Torr
CAS Common Chemistry
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 | 128.20 g/mol | CAS Common Chemistry |
| 128.19599999999997 g/mol | RDKit | |
| 128.029585876 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 45-50 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C(SC)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RESBOJMQOGJOMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-5-(methylthio)furan | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.30992 | RDKit |
| Molar Refractivity | 35.226000000000006 | RDKit |
