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Molecule
Methyl 2-Thiofuroate
CAS: 13679-61-3 · C6H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13679-61-3
- Molecular Formula
- C6H6O2S
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
13679-61-3
SMILES
CSC(=O)c1ccco1
InChI Key
ISKUAGFDTRLBHG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
Names and Synonyms
- Methyl 2-Thiofuroate Common Name
- 2-Furancarbothioic acid, S-methyl ester Synonym
- 2-Furoic acid, thio-, S-methyl ester Synonym
- Methyl 2-thiofuroate Synonym
- Methylthiol furoate Synonym
- S-Methyl 2-furancarbothioate Synonym
- (Furan-2-yl)(methylsulfanyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.17899999999997 g/mol | RDKit | |
| 142.179 g/mol | RDKit | |
| Canonical SMILES | O=C(SC)C=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISKUAGFDTRLBHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-thiofuroate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.7828 | RDKit |
| Molar Refractivity | 36.553500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 142.008850432 g/mol | RDKit |
| Boiling Point | 83 °C @ 7 Torr | CAS Common Chemistry |
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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2S.
