2-Thiazolidinthion

2-Thiazolidinethione

HCID 2723699CAS 25377-76-8

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Grundinformationen

Standard-SMILES: S=C1NCCS1
InChIKey: WGJCBBASTRWVJL-UHFFFAOYSA-N
Summenformel: C3H5NS2
Durchschnittliche Molmasse: 119,21 g/mol
Monoisotopische Masse: 118,98634116

Überblick

metabolite of CS(2); structure

Namen und Bezeichner

Bevorzugter Name: 2-Thiazolidinethione
IUPAC: 1,3-thiazolidine-2-thione
Lokaler Name: 2-Thiazolidinthion
Englischer Name: 2-Mercaptothiazoline
Summenformel: C3H5NS2
Molmasse: 119.21

Namen und Synonyme

2-Mercaptothiazoline96-53-71,3-Thiazolidine-2-thione2-Thiazolidinethione2-Mercapto-2-thiazolineMetabasalThyroidan2-ThiothiazolidoneMercaptothiazolineSancelent 2MT4,5-Dihydro-2-mercaptothiazoleTetrahydrothiazole-2-thione

Weitere Namen anzeigen

Thiazolidine-2-thioneH4MTwr305NSC 6802-ThiazoLine-2-thioL

2(3H)-Thiazolethione, 4,5-dihydro-WR 305UPA7Y8938QNSC-680DTXSID3059133RefChem:474048DTXCID4048983202-512-1

Datenbank-Bezeichner

CAS: 25377-76-8、96-53-7
PubChem CID: 2723699
DTXSID: DTXSID3059133
ChEMBL: CHEMBL2398099
UNII: UPA7Y8938Q
EC Number: 202-512-1、246-918-7
Nikkaji: J37.316H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 69,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 71,2

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Thiazoles

Endocrine DisruptorsPotential endocrine disrupting compound

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionWhite powder with a stench; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-105 °C(lit.)
Siedepunkt: 176 · 176-178 °C(Press: 0.25 Torr)
Dichte: 1.235 · 1.235 (estimate)
Brechungsindex: 1.4826 · 1.4826 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 13.01 · 13.01±0.20(Predicted)
Aggregatzustand: Fine Crystalline Powder
Farbe: White to beige
PH: 6 · 6-7 (10g/l, H2O, 20℃)
Wasserlöslichkeit: SOLUBLE IN HOT WATER
BRN: 106332 · 106332
InChI: 1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
InChIKey: WGJCBBASTRWVJL-UHFFFAOYSA-N
SMILES: S=C1NCCS1
CAS Datenbank: 96 · 96-53-7(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Thiazolidinethione(96-53-7)
EPA chemische Informationen: 2 · 2-Thiazolidinethione (96-53-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2-Thiazolidinethione

2-Thiazoline-2-thiol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Toxic by ingestion; [Alfa Aesar MSDS] See Mercaptobenzothiazole.

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29341000
RTECS-Nr.: XJ6122000
risk_code: 22
Toxizität: LD50 orally in Rabbit: 300 mg/kg
hazard_code: Xn
safety_code: 24/25
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Thiazolidinethione: ACTIVE

Anwendungen

Verwenden2-Mercaptothiazoline is an antithyroid agent that strongly reduces thyroid hormone levels. 2-Mercaptothiazoline is also used as an intermediate in the preparation of pesticides and other biologically active compounds.