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Molecule
2-Methyltetrahydrofuran-3-Thiol
CAS: 57124-87-5 · C5H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57124-87-5
- Molecular Formula
- C5H10OS
- Molecular Mass
- 118.20 g/mol
Identifiers
CAS Registry Number
57124-87-5
SMILES
CC1OCCC1S
InChI Key
DBPHPBLAKVZXOY-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3
Names and Synonyms
- 2-Methyltetrahydrofuran-3-Thiol Synonym
- Pentitol, 1,4-anhydro-2,5-dideoxy-3-thio- Synonym
- 3-Furanthiol, tetrahydro-2-methyl- Synonym
- 1,4-Anhydro-2,5-dideoxy-3-thiopentitol Synonym
- 2-Methyl-3-mercaptotetrahydrofuran Synonym
- 2-Methyltetrahydrofuran-3-thiol Synonym
- 2-Methyloxolane-3-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.20 g/mol | CAS Common Chemistry |
| 118.20099999999998 g/mol | RDKit | |
| 118.201 g/mol | RDKit | |
| 118.194 g/mol | chempirical lib | |
| Canonical SMILES | SC1CCOC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBPHPBLAKVZXOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyltetrahydrofuran-3-thiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.0936 | RDKit |
| Molar Refractivity | 32.804999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.04523594 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 118.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10OS.
