Tetrahydrothiophen-1-oxid

Tetramethylene sulfoxide

HCID 1128CAS 1600-44-8

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Grundinformationen

Standard-SMILES: O=S1CCCC1
InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N
Summenformel: C4H8OS
Durchschnittliche Molmasse: 104,17 g/mol
Monoisotopische Masse: 104,02958588

Überblick

Tetrahydrothiophene 1-oxide is a member of tetrahydrothiophenes.

Namen und Bezeichner

Bevorzugter Name: Tetramethylene sulfoxide
IUPAC: thiolane 1-oxide
Lokaler Name: Tetrahydrothiophen-1-oxid
Englischer Name: Tetramethylene sulfoxide
Summenformel: C4H8OS
Molmasse: 104.17

Namen und Synonyme

Tetramethylene sulfoxide1600-44-8tetrahydrothiophene 1-oxideThiolane 1-oxideThiophane oxideTetrahydrothiophene oxideTHIOPHENE, TETRAHYDRO-, 1-OXIDEThiophane monoxideTetramethylene sulphoxideFL7PF5FLM2DTXSID6061814NSC-65433

Weitere Namen anzeigen

thiophane1-oxidethiophanemonoxide1λ?-thiolan-1-oneThiophene sulfoxide

RefChem:897349DTXCID6035152216-493-2Thiophane 1-oxideTetrametylene sulfoxideMFCD00005477NSC 654331-thiolan-1-one

Datenbank-Bezeichner

CAS: 1600-44-8
PubChem CID: 1128
DTXSID: DTXSID6061814
ChEMBL: CHEMBL1207
ChEBI: CHEBI:138746
UNII: FL7PF5FLM2
EC Number: 216-493-2
Nikkaji: J40.777A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 36,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 61,9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesSchoenflies notation

LogP-0.96

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Siedepunkt: 235 · 235-237 °C(lit.)
Dichte: 1.158 g/mL · 1.158 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.52(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
Wasserlöslichkeit: Fully miscible in water.
BRN: 105274 · 105274
Dielectric constant: 5.6 · 5.6(25℃)
InChI: 1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N
SMILES: O=S1CCCC1
CAS Datenbank: 1600 · 1600-44-8(CAS DataBase Reference)
EPA chemische Informationen: 1 · Thiophene, tetrahydro-, 1-oxide (1600-44-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationThiophene, tetrahydro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 3,500 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29041000
RTECS-Nr.: XN0830000
Toxizität: mouse,LD50,intraperitoneal,3500mg/kg (3500mg/kg),International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961.
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationThiophene, tetrahydro-, 1-oxide: ACTIVE

Anwendungen

VerwendenIn a comparative study of aromatic fluorodenitration with Potassium fluoride, in several dipolar aprotic solvents, a much faster reaction rate was observed with DMSO or tetramethylene sulfoxide than with the more commonly used Sulfolane.