Thiomorpholin-3-on

1,4-Tetrahydrothiazine-3-one

HCID 88402CAS 20196-21-8

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Grundinformationen

Standard-SMILES: O=C1CSCCN1
InChIKey: HBDDRESWUAFAHY-UHFFFAOYSA-N
Summenformel: C4H7NOS
Durchschnittliche Molmasse: 117,17 g/mol
Monoisotopische Masse: 117,02483502

Namen und Bezeichner

Bevorzugter Name: 1,4-Tetrahydrothiazine-3-one
IUPAC: thiomorpholin-3-one
Lokaler Name: Thiomorpholin-3-on
Englischer Name: thiomorpholin-3-one
Summenformel: C4H7NOS
Molmasse: 117.17

Namen und Synonyme

Thiomorpholin-3-one3-ThiomorpholinoneThiomorpholinone1,4-Tetrahydrothiazine-3-one1,4-Thiazinan-3-oneEINECS 243-581-8UNII-SK56OUS8CHSK56OUS8CHNSC 27540BRN 0107799MEXORYL SPNSC-27540

Weitere Namen anzeigen

hiomorpholin-3-one

DTXSID001740334-27-00-02550 (Beilstein Handbook Reference)RefChem:196833THIOMORPHOLINONE [INCI]DTXCID4096524InChI=1/C4H7NOS/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,620196-21-83-Oxothiomorpholine

Datenbank-Bezeichner

CAS: 20196-21-8
PubChem CID: 88402
DTXSID: DTXSID00174033
UNII: SK56OUS8CH
EC Number: 243-581-8
Nikkaji: J48.860G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 83

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-89 °C(Solv: ethyl acetate (141-78-6))
Siedepunkt: 185 °C · 185 °C(Press: 18 Torr)
Dichte: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.19 · 14.19±0.20(Predicted)
Kosmetik-Inhaltsstoffe Funktionen: SKIN CONDITIONINGANTIOXIDANT
LogP: 0.059 · 0.059 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.