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2,5-Dimethyl-3-Furanthiol
CAS: 55764-23-3 | C6H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55764-23-3
Molecular Formula:
C6H8OS
Molecular Weight:
128.196 g/mol
Names and Synonyms:
2,5-Dimethyl-3-Furanthiol
3-Furanthiol, 2,5-dimethyl-
2,5-Dimethyl-3-furanthiol
2,5-Dimethyl-3-mercaptofuran
3-Mercapto-2,5-dimethylfuran
Identifiers:
SMILES:
Cc1cc(S)c(C)o1
InChI:
InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.20 g/mol | Legacy Database |
| cas-canonical-smile | SC=1C=C(OC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DBBHCZMXKBCICL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethyl-3-furanthiol None | Legacy Database |
| LogP | 2.1851400000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.196 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.434000000000005 | RDKit |
