Thiophen-2-methanthiol

Thenyl mercaptan

HCID 80408CAS 6258-63-5

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Grundinformationen

Standard-SMILES: SCc1cccs1
InChIKey: GCZQHDFWKVMZOE-UHFFFAOYSA-N
Summenformel: C5H6S2
Durchschnittliche Molmasse: 130,2 g/mol
Monoisotopische Masse: 129,99109219

Namen und Bezeichner

Bevorzugter Name: Thenyl mercaptan
IUPAC: thiophen-2-ylmethanethiol
Lokaler Name: Thiophen-2-methanthiol
Englischer Name: 2-Thiophenemethanethiol
Summenformel: C5H6S2
Molmasse: 130.23

Namen und Synonyme

2-Thiophenemethanethiol2-Thenylmercaptan6258-63-52-ThienylmethanethiolThenyl mercaptanthiophen-2-ylmethanethiol2-(Mercaptomethyl)thiopheneThiophene-2-methanethiol(thiophen-2-yl)methanethiol2-thienylmethyl mercaptan9JML279XS6EINECS 228-394-1

Weitere Namen anzeigen

2-Thenyl2-Thenylmercaptan ,98%2-Thiophenemethenethiol2-THIENYLMETHYLMERCAPTAN

DTXSID40211618RefChem:897609DTXCID70134109MFCD001071352-thenylthiolThiophen-2-yl-methanethiol2-Thenyl mercaptanCHEMBL152603

Datenbank-Bezeichner

CAS: 6258-63-5
PubChem CID: 80408
DTXSID: DTXSID40211618
ChEMBL: CHEMBL152603
UNII: 9JML279XS6
EC Number: 228-394-1
Nikkaji: J100.416F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 29,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 54

Experimentelle und physikochemische Eigenschaften

Flavoring AgentsEU Flavoring substances

Solubilityslightly

Boiling Point166.00 °C. @ 760.00 mm Hg

Physikochemische Eigenschaften

Siedepunkt: 90 °C · 90 °C (15 mmHg)
Dichte: 1.6 · 1.6
Brechungsindex: 1.602 · 1.602-1.604
Flammpunkt: 81 °C · 81 °C
storage temp.: 2 · 2-8°C, stored under nitrogen
Aggregatzustand: Liquid
pka: 9.48 · 9.48±0.10(Predicted)
Farbe: Clear colorless to slightly yellow
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. roast coffee fishy
Geruchsart: coffee
Wasserlöslichkeit: SLIGHTLY SOLUBLE
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: 2.42 · 2.42
NIST chemische Informationen: 2 · 2-Thiophenemethanethiol(6258-63-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (> 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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2-Thiophenemethanethiol

Commission 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 CategoriesAcute Tox. 4 (> 99.9%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29349990
risk_code: 36-43-22
hazard_code: Xi
safety_code: 24/25-36/37-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Sens. 1

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Anwendungen · 1 Eintrag

Verwenden2-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.