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Molecule
2-Methyl-3-Furanthiol
CAS: 28588-74-1 · C5H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28588-74-1
- Molecular Formula
- C5H6OS
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
28588-74-1
SMILES
Cc1occc1S
InChI Key
RUYNUXHHUVUINQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
Names and Synonyms
- 2-Methyl-3-Furanthiol Systematic Name
- 3-Furanthiol, 2-methyl- Synonym
- 2-Methyl-3-furanthiol Synonym
- 2-Methyl-3-mercaptofuran Synonym
- 2-Methyl-3-furylthiol Synonym
- Oxycyclothione 030 Synonym
- 3-Mercapto-2-methylfuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.169 g/mol | RDKit | |
| 115.17 g/mol | chempirical lib | |
| Canonical SMILES | SC=1C=COC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUYNUXHHUVUINQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-furanthiol | 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 | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 1.8767200000000002 | RDKit |
| 1.8767 | RDKit | |
| 1.73 | chempirical lib | |
| Molar Refractivity | 30.696999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 114.013935812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 114.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6OS.
