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2-Methyl-3-Furanthiol
CAS: 28588-74-1 | C5H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28588-74-1
Molecular Formula:
C5H6OS
Molecular Weight:
114.169 g/mol
Names and Synonyms:
2-Methyl-3-Furanthiol
3-Mercapto-2-methylfuran
Oxycyclothione 030
2-Methyl-3-furylthiol
2-Methyl-3-mercaptofuran
2-Methyl-3-furanthiol
3-Furanthiol, 2-methyl-
Identifiers:
SMILES:
Cc1occc1S
InChI:
InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.169 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8767200000000002 | RDKit |
| molecular_mass | 114.17 g/mol | Legacy Database |
| cas-canonical-smile | SC=1C=COC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RUYNUXHHUVUINQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-3-furanthiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.696999999999996 | RDKit |
