Dibenzothiophene sulfoxide

HCID 13898

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Basic information

CAS: 1013-23-6
Standard SMILES: O=S1c2ccccc2-c2ccccc21
InChIKey: NGDPCAMPVQYGCW-UHFFFAOYSA-N
Molecular formula: C12H8OS
Average molar mass: 200.26 g/mol
Monoisotopic mass: 200.02958588

Overview

Dibenzothiophene 5-oxide is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It is functionally related to a dibenzothiophene.

Names & identifiers

Preferred name: Dibenzothiophene sulfoxide
IUPAC: dibenzothiophene 5-oxide
English name: Dibenzothiophene-5-oxide
Molecular formula: C12H8OS
Molecular weight: 200.26

Names & synonyms

Dibenzothiophene 5-oxide1013-23-6Dibenzothiophene-5-oxideDibenzothiophene sulfoxideDBTONSC-170577CHEBI:236832J64H8M52DRefChem:920044Dibenzo[b,d]thiophene 5-oxideDibenzothiophene, 5-oxideDibenzothiophene S-oxide

Show more names

DKFELEX0269DIBENZOTHIOPHENE-5-Odibenzenebenzo[b，d]thiophene5-oxydibenzothiophene 5-oxide - [D81103]javascript:showMsgDetail('ProductSynonyMs.aspxCBN8THIATRICYCLO[7.4.0.0,TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-8-ONE

Dibenzothiopene 5-oxideMFCD00046902dibenzothiophene oxideMLS003106738dibenzothiophene-S-oxideNSC633010NSC 170577DTXSID5074422

Database identifiers

CAS: 1013-23-6
PubChem CID: 13898
DTXSID: DTXSID5074422
ChEMBL: CHEMBL335280
ChEBI: CHEBI:23683
UNII: 2J64H8M52D
Nikkaji: J110.688K、J3.792.430J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 188 · 188-188.5 °C
Boiling point: 400.8 · 400.8±12.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
color: White to Off-White
InChI: InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
InChIKey: NGDPCAMPVQYGCW-UHFFFAOYSA-N
SMILES: C12=CC=CC=C1C1=CC=CC=C1S2=O
FDA UNII: 2 J64H8M52D · 2J64H8M52D
EPA Substance Registry System: 5 · Dibenzothiopene 5-oxide (1013-23-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313