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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 Mass:
114.17 g/mol
Names and Synonyms:
Furan-2-Ylmethanethiol
2-Furanmethanethiol
Furfuryl mercaptan
Furfuryl thiol
2-Furylmethyl mercaptan
2-Furylmethanethiol
2-(Mercaptomethyl)furan
(2-Furanyl)methylmercaptan
2-Furfurylmercaptan
Furan-2-ylmethanethiol
NSC 41142
2-Furfurylthiol
Furfurylthiol
2-Furylmethylthiol
Identifiers:
SMILES:
SCc1ccco1
InChI:
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Melting Point
157.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.16899999999997 g/mol | RDKit | |
| 114.013935812 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Furan-2-ylmethanethiol | CAS Common Chemistry |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | SCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFFTZDQKIXPDAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157.5 °C | CAS Common Chemistry |
| Name | 2-Furanmethanethiol | CAS Common Chemistry |
| Furan-2-ylmethanethiol | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 1.7093999999999998 | RDKit |
| Molar Refractivity | 31.397999999999996 | RDKit |
