Thiazolidinan

Thiomorpholine

HCID 67164CAS 123-90-0

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Grundinformationen

Standard-SMILES: C1CSCCN1
InChIKey: BRNULMACUQOKMR-UHFFFAOYSA-N
Summenformel: C4H9NS
Durchschnittliche Molmasse: 103,19 g/mol
Monoisotopische Masse: 103,04557029

Überblick

Thiomorpholine is a saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is a saturated organic heteromonocyclic parent and a member of thiomorpholines.

Namen und Bezeichner

Bevorzugter Name: Thiomorpholine
IUPAC: thiomorpholine
Lokaler Name: Thiazolidinan
Englischer Name: Thiomorpholine
Summenformel: C4H9NS
Molmasse: 103.19

Namen und Synonyme

Thiomorpholine123-90-0Thiamorpholine3A8R61G6QVCHEBI:36392DTXSID80153826RefChem:189565DTXCID7076317204-660-2ParathiazanThiazolidinane1,4-Thiazan

Weitere Namen anzeigen

thiazinaneTETRAHYDRO-2H-1,4-THIAZINEThiomorphoLhiomorpholine

Tetrahydro-1,4-thiazine1,4-ThiazaneMFCD000059741-Thia-4-azacyclohexane1,4-Thiazine, tetrahydro-tetrahydro-4h-1,4-thiazineCHEMBL2333141MFCD03458715

Datenbank-Bezeichner

CAS: 123-90-0
PubChem CID: 67164
DTXSID: DTXSID80153826
ChEMBL: CHEMBL2333141
ChEBI: CHEBI:36392
UNII: 3A8R61G6QV
EC Number: 204-660-2
Nikkaji: J5.545J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 34,5

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCoriolis coupling

Dissociation Constants9

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-168
Siedepunkt: 169 °C · 169 °C (lit.)
Dichte: 1.026 g/mL · 1.026 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.538(lit.)
Flammpunkt: 140 °F · 140 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: organic solvents: miscible(lit.)
Aggregatzustand: clear liquid
pka: 9.14 · 9.14±0.20(Predicted)
Farbe: Colorless to Light yellow to Light orange
Wasserlöslichkeit: Miscible with waterMiscible with water and organic solvents.
Merck: 14 · 14,9300
BRN: 102550 · 102550
InChI: 1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
InChIKey: BRNULMACUQOKMR-UHFFFAOYSA-N
SMILES: C1CSCCN1
CAS Datenbank: 123 · 123-90-0(CAS DataBase Reference)
NIST chemische Informationen: Thiomorpholine(123-90-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

F: 10-13-23
wgk: 3
ridadr: UN 3267 8/PG 3
hs_code: 29349990
risk_code: 34-37-36/37/38-R37-R34
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-36-S45-S36/37/39-S26
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

VerwendenThiomorpholine is used as an intermediate for blonanserin. It is used in the preparation of pyrrole derivatives, which acts as a antimycobacterial agent. It is further involved in the hypocholesterolemic activity.