Thianthrene, 5-oxide

HCID 73220CAS 2362-50-7

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Grundinformationen

Standard-SMILES: O=S1c2ccccc2Sc2ccccc21
InChIKey: NYVGTLXTOJKHJN-UHFFFAOYSA-N
Summenformel: C12H8OS2
Durchschnittliche Molmasse: 232,3 g/mol
Monoisotopische Masse: 232,00165688

Überblick

used as a probe of the electrophilicity of hemoprotein oxidizing species; structure given in first source

Namen und Bezeichner

Bevorzugter Name: Thianthrene, 5-oxide
IUPAC: thianthrene 5-oxide
Englischer Name: thianthrene 5-oxide
Summenformel: C12H8OS2
Molmasse: 232.32

Namen und Synonyme

Thianthrene 5-oxide2362-50-7Thianthrene, 5-oxideDTXSID00178293RefChem:189260DTXCID30100784Thianthrene monooxideThianthrene oxideTCMDC-124300Thianthrene S-oxidethianthren 5-oxidMFCD01464038

Weitere Namen anzeigen

Thianthrene 10-oxideBenzothianthrene Oxide

thianthrene-S-oxidethianthrene-5-oxideNSC16859NSC 16859MLS002638514SCHEMBL1144620AKOS037649108BS-16583

Datenbank-Bezeichner

CAS: 2362-50-7
PubChem CID: 73220
DTXSID: DTXSID00178293
ChEMBL: CHEMBL529598
EC Number: 851-277-7
Nikkaji: J104.352H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 73,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 242

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesFusion temperature

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-143.5 °C
Siedepunkt: 423.2 · 423.2±15.0 °C(Predicted)
Dichte: 1.49 · 1.49±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder
InChI: 1S/C12H8OS2/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15/h1-8H
InChIKey: NYVGTLXTOJKHJN-UHFFFAOYSA-N
SMILES: [S+]1(c2c(cccc2)Sc3c1cccc3)[O-]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenThianthrene S-oxide is a sulfoxide-based thianthrene reagent for late-stage C-H functionalization. Developed by the Ritter Lab, C-H functionalization by thianthrenation proceeds with >99% selectivity and furnishes functionalized arenes serving as synthetic linchpins for further participation in diverse transformations. Nonfluorinated thianthrene S-oxide is best used for all arenes more electron-rich than anisole. For other arenes, the fluorinated TFT S-oxide (903981) was demonstrated as the thanthrenation reagent.