2-Thienylmethanethiol CAS#: 6258-63-5; ChemWhat Code: 71661
Identification
| Product Name | 2-Thienylmethanethiol |
| IUPAC Name | thiophen-2-ylmethanethiol |
| Molecular Structure |  |
| CAS Registry Number | 6258-63-5 |
| MDL Number | MFCD00107135 |
| Synonyms | 2-Thiophenemethanethiol 2-Thenylmercaptan 6258-63-5 2-Thienylmethanethiol Thenyl mercaptan thiophen-2-ylmethanethiol 2-(Mercaptomethyl)thiophene Thiophene-2-methanethiol 2-thenylthiol Thiophen-2-yl-methanethiol (thiophen-2-yl)methanethiol 2-Thenyl mercaptan 2-thienylmethyl mercaptan MFCD00107135 9JML279XS6 CHEMBL152603 thenylmercaptan UNII-9JML279XS6 EINECS 228-394-1 2-Thiophenemethenethiol 2-thienylmethylmercaptan 2-thienyl methane thiol SCHEMBL451481 DTXSID40211618 2-Thienylmethanethiol, AldrichCPR BDBM50121957 AKOS015897365 BS-53366 SY052541 1-(2-aminophenyl)-2-(4-pyridyl)ethanol DB-000171 CS-0197334 NS00022554 T2613 T72725 EN300-1289530 A833866 Q27272638 |
| Molecular Formula | C5H6S2 |
| Molecular Weight | 130.199 |
| InChI | InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
| InChI Key | GCZQHDFWKVMZOE-UHFFFAOYSA-N |
| Isomeric SMILES | C1=CSC(=C1)CS |
| 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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Approved Manufacturers | |
| Caming Pharmaceutical Limited | http://www.caming.com/ |
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