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2-Methyltetrahydrofuran-3-Thiol
CAS: 57124-87-5 | C5H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57124-87-5
Molecular Formula:
C5H10OS
Molecular Weight:
118.20099999999998 g/mol
Names and Synonyms:
2-Methyltetrahydrofuran-3-Thiol
Pentitol, 1,4-anhydro-2,5-dideoxy-3-thio-
3-Furanthiol, tetrahydro-2-methyl-
1,4-Anhydro-2,5-dideoxy-3-thiopentitol
2-Methyl-3-mercaptotetrahydrofuran
2-Methyltetrahydrofuran-3-thiol
2-Methyloxolane-3-thiol
Identifiers:
SMILES:
CC1OCCC1S
InChI:
InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0936 | RDKit |
| molecular_mass | 118.20 g/mol | Legacy Database |
| cas-canonical-smile | SC1CCOC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DBPHPBLAKVZXOY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyltetrahydrofuran-3-thiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.804999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.20099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.04523594 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 | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
