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Thiophen-2-methanthiol
2-THENYLTHIOL · Thiophen-2-ylmethanethiol · 2-Thenyl · THENYL MERCAPTAN · 2-THENYLMERCAPTAN · 2-Thienylmethanethiol · 2-Thenylmercaptan ,98% · 2-Thiophenemethenethiol
Identifikatoren & physikalische Daten
| CAS No. | 6258-63-5 |
|---|---|
| Summenformel | C5H6S2 |
| Durchschnittliche Molmasse | 130,2 g/mol |
| Monoisotopische Masse | 129,99109219 g/mol |
| SMILES | SCc1cccs1 |
| InChIKey | GCZQHDFWKVMZOE-UHFFFAOYSA-N |
| PubChem CID | 80408 |
| ChEMBL | CHEMBL152603 |
| EC No. | 228-394-1 |
| DTXSID | DTXSID40211618 |
| Lokaler Name | Thiophen-2-methanthiol |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 54 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightlySLIGHTLY SOLUBLE |
| Siedepunkt | 166.00 °C. @ 760.00 mm Hg90 °C (15 mmHg) |
| Dichte | 1.6 |
| Brechungsindex | 1.602-1.604 |
| Flammpunkt | 81 °C |
| Lagerbedingungen | 2-8°C, stored under nitrogen |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.48±0.10(Predicted) |
| Farbe | Clear colorless to slightly yellow |
| Geruch | at 0.10 % in propylene glycol. roast coffee fishy |
| Geruchsart | coffee |
| InChI | InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
| InChIKey | GCZQHDFWKVMZOE-UHFFFAOYSA-N |
| SMILES | C1(CS)SC=CC=1 |
| LogP (Verteilungskoeffizient) | 2.42 |
| NIST chemische Informationen | 2-Thiophenemethanethiol(6258-63-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1377 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-ThiophenemethanethiolCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Thiophenemethanethiol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (> 99.9%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36-43-22 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36/37-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
2-Thiophenemethanethiol is a terpene shown to inhibit matrix metalloproteinase (MMP) activity in the presence of hydrogen peroxide. The structure of 2-Thiophenemethanethiol was determined by x-ray crystallography and had a strong intramolecular hydrogen bond. It also contains a carbonyl group and a disulphide bridge, which are essential for its anti-inflammatory properties. 2-Thiophenemethanethiol is a precursor for the synthesis of anti-inflammatory drugs that are used to treat arthritis and other inflammatory conditions.