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Molecule
2-[(2-Furanylmethyl)Thio]-3-Methylpyrazine
CAS: 59303-07-0 · C10H10N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59303-07-0
- Molecular Formula
- C10H10N2OS
- Molecular Mass
- 206.27 g/mol
Identifiers
CAS Registry Number
59303-07-0
SMILES
Cc1nccnc1SCc1ccco1
InChI Key
PFRSWMCUERVSAT-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3
Names and Synonyms
- 2-[(2-Furanylmethyl)Thio]-3-Methylpyrazine Synonym
- Pyrazine, 2-[(2-furanylmethyl)thio]-3-methyl- Synonym
- 2-[(2-Furanylmethyl)thio]-3-methylpyrazine Synonym
- Furfuryl 2-methyl-3-pyrazinyl sulfide Synonym
- 2-(Furan-2-ylmethylsulfanyl)-3-methylpyrazine Synonym
- 2-[[(Furan-2-yl)methyl]sulfanyl]-3-methylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.27 g/mol | CAS Common Chemistry |
| 206.26999999999998 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1SCC=2OC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFRSWMCUERVSAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(2-Furanylmethyl)thio]-3-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 2.670320000000001 | RDKit |
| 2.6703 | RDKit | |
| Molar Refractivity | 55.038000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 206.05138394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
External Resources
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MW = 206.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2OS.
