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Molecule
Furan-2-Ylmethanethiol
CAS: 98-02-2 · C5H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-02-2
- Molecular Formula
- C5H6OS
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
98-02-2
SMILES
SCc1ccco1
InChI Key
ZFFTZDQKIXPDAF-UHFFFAOYSA-N
InChI
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
Names and Synonyms
- Furan-2-Ylmethanethiol Common Name
- 2-Furfurylmercaptan Synonym
- 2-Furanmethanethiol Synonym
- Furfuryl mercaptan Synonym
- Furfuryl thiol Synonym
- 2-Furylmethyl mercaptan Synonym
- 2-Furylmethanethiol Synonym
- 2-(Mercaptomethyl)furan Synonym
- (2-Furanyl)methylmercaptan Synonym
- Furan-2-ylmethanethiol Synonym
- NSC 41142 Synonym
- 2-Furfurylthiol Synonym
- Furfurylthiol Synonym
- 2-Furylmethylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.16899999999997 g/mol | RDKit | |
| 114.169 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 |
| 1.7094 | RDKit | |
| 1.8 | chempirical lib | |
| Molar Refractivity | 31.397999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 114.013935812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 114.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6OS.
