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338753-34-7 molecular structure
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3-(4-bromophenyl)-1,3-thiazolidin-4-one

ChemBase ID: 297514
Molecular Formular: C9H8BrNOS
Molecular Mass: 258.13492
Monoisotopic Mass: 256.95099688
SMILES and InChIs

SMILES:
c1cc(ccc1N1CSCC1=O)Br
Canonical SMILES:
O=C1CSCN1c1ccc(cc1)Br
InChI:
InChI=1S/C9H8BrNOS/c10-7-1-3-8(4-2-7)11-6-13-5-9(11)12/h1-4H,5-6H2
InChIKey:
LLSPTZFYPJPSCT-UHFFFAOYSA-N

Cite this record

CBID:297514 http://www.chembase.cn/molecule-297514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-1,3-thiazolidin-4-one
IUPAC Traditional name
3-(4-bromophenyl)-1,3-thiazolidin-4-one
Synonyms
3-(4-Bromophenyl)-4-thiazolidinone
3-(4-溴苯基)-4-噻唑啉酮
CAS Number
338753-34-7
MDL Number
MFCD00138821
PubChem SID
180683045
PubChem CID
1478389

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1478389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.673866  H Acceptors
H Donor LogD (pH = 5.5) 1.9311817 
LogD (pH = 7.4) 1.9311817  Log P 1.9311817 
Molar Refractivity 57.3148 cm3 Polarizability 22.21611 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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