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Molecule
S-(2-Furanylmethyl) Methanethioate
CAS: 59020-90-5 · C6H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59020-90-5
- Molecular Formula
- C6H6O2S
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
59020-90-5
SMILES
O=CSCc1ccco1
InChI Key
GFAOAYJTEVHTLA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2
Names and Synonyms
- S-(2-Furanylmethyl) Methanethioate Synonym
- Methanethioic acid, S-(2-furanylmethyl) ester Synonym
- S-(2-Furanylmethyl) methanethioate 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=CSCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GFAOAYJTEVHTLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-(2-Furanylmethyl) methanethioate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.703 | RDKit |
| 1.6 | chempirical lib | |
| Molar Refractivity | 36.75350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 142.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
