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Furan-2-Ylmethanethiol
CAS: 98-02-2 | C5H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-02-2
Molecular Formula:
C5H6OS
Molecular Weight:
114.16899999999997 g/mol
Names and Synonyms:
Furan-2-Ylmethanethiol
2-Furylmethylthiol
Furfurylthiol
2-Furfurylthiol
NSC 41142
Furan-2-ylmethanethiol
2-Furfurylmercaptan
(2-Furanyl)methylmercaptan
2-(Mercaptomethyl)furan
2-Furylmethanethiol
2-Furylmethyl mercaptan
Furfuryl thiol
Furfuryl mercaptan
2-Furanmethanethiol
Identifiers:
SMILES:
SCc1ccco1
InChI:
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,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 |
|---|
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 | 114.16899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7093999999999998 | RDKit |
| molecular_mass | 114.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Furan-2-ylmethanethiol None | Legacy Database |
| cas-boiling-point | 157 °C None | Legacy Database |
| cas-canonical-smile | SCC=1OC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFFTZDQKIXPDAF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157.5 °C None | Legacy Database |
| cas-name | 2-Furanmethanethiol None | Legacy Database |
| wikipedia-name | Furan-2-ylmethanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.397999999999996 | RDKit |
