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S-(2-Furanylmethyl) Methanethioate
CAS: 59020-90-5 | C6H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59020-90-5
Molecular Formula:
C6H6O2S
Molecular Weight:
142.17899999999997 g/mol
Names and Synonyms:
S-(2-Furanylmethyl) Methanethioate
Methanethioic acid, S-(2-furanylmethyl) ester
S-(2-Furanylmethyl) methanethioate
Identifiers:
SMILES:
O=CSCc1ccco1
InChI:
InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.17899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.21 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.703 | RDKit |
| molecular_mass | 142.18 g/mol | Legacy Database |
| cas-canonical-smile | O=CSCC=1OC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GFAOAYJTEVHTLA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | S-(2-Furanylmethyl) methanethioate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.75350000000001 | RDKit |
