2-Thienylmethanethiol CAS#: 6258-63-5; ChemWhat Code: 71661
Identification
Patent Information | ||
Patent ID | Title | Publication Date |
CN115974832 | N-acetyl-L-cysteine derivative containing disulfide bond as well as preparation method and application of N-acetyl-L-cysteine derivative | 2023 |
Physical Data
No data available
Boiling Point, °C | Pressure (Boiling Point), Torr |
82 | 12 |
86 | 15 |
Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
1.168 | 4 | 19.5 |
Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
Formation constant of a complex | H2O, various solvent(s) | stromelysin catalytic domain, residues 81-256 |
Spectra
Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
Chemical shifts | 1H | CDCl3 |
Chemical shifts | 1H | CD2Cl2 |
Spin-spin coupling constants | CD2Cl2 | |
Chemical shifts | 1H | CDCl3 |
Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
Bands | neat (no solvent) |
Route of Synthesis (ROS)
Conditions | Yield |
With tetra-O-acetyl riboflavin; iodine In tert-butyl alcohol at 26℃; under 760.051 Torr; for 8h; Darkness; Green chemistry; Experimental Procedure Dioctyl Disulfide (3a): Typical Procedure General procedure: A mixture of octane-1-thiol (2a; 73.1 mg, 0.50 mmol), flavin 1a(13.6 mg, 0.025 mmol), I2 (6.35 mg, 0.025 mmol), and t-BuOH(1.0 mL) was stirred at 26 °C (water bath) for 8 h under air (1atm, balloon) in the dark. The solvent was then evaporated andthe residue was purified by column chromatography (silica gel,CHCl3) to give a colorless oil: yield: 70.7 mg (97%). | 92% |
With pyridine; iodine |
Safety and Hazards
Pictogram(s) | |
Signal | Warning |
GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement Codes | P264, P270, P301+P317, P330, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
No data available
Druglikeness | |
Lipinski rules component | |
Molecular Weight | 130.235 |
logP | 1.454 |
HBA | 0 |
HBD | 0 |
Matching Lipinski Rules | 4 |
Veber rules component | |
Polar Surface Area (PSA) | 67.04 |
Rotatable Bond (RotB) | 1 |
Matching Veber Rules | 2 |
Quantitative Results | ||
1 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | Odorant or flavoring thiazolyl disulphides | |
2 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | Reactions of Arylmethanethiols with 1,4-Disubstituted 1,3-Butadiynes | |
3 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | Comparison of composition and sensory properties of 80% whey protein and milk serum protein concentrates | |
4 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | Structure-Odor Correlations in Homologous Series of Mercapto Furans and Mercapto Thiophenes Synthesized by Changing the Structural Motifs of the Key Coffee Odorant Furan-2-ylmethanethiol | |
5 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | IDEVICE AND METHOD FOR ADMINISTERING AN ACTIVE INGREDIENT | |
6 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | The key food odorant receptive range of broadly tuned receptor OR2W1 | |
7 of 7 | Comment (Pharmacological Data) | Bioactivities present |
Reference | Identification of Potential Electrolyte Additives via Density Functional Theory Analysis |
Use Pattern |
2-Thienylmethanethiol CAS#: 6258-63-5 is used be intermediates. |
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Caming Pharmaceutical Limited | http://www.caming.com/ |
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