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71703-16-7 molecular structure
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2-(4-bromophenyl)-1λ6,2-thiazolidine-1,1-dione

ChemBase ID: 259229
Molecular Formular: C9H10BrNO2S
Molecular Mass: 276.1502
Monoisotopic Mass: 274.96156157
SMILES and InChIs

SMILES:
S1(=O)(=O)N(c2ccc(cc2)Br)CCC1
Canonical SMILES:
Brc1ccc(cc1)N1CCCS1(=O)=O
InChI:
InChI=1S/C9H10BrNO2S/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13/h2-5H,1,6-7H2
InChIKey:
LYQGSNNXYYJBLO-UHFFFAOYSA-N

Cite this record

CBID:259229 http://www.chembase.cn/molecule-259229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)-1λ6,2-thiazolidine-1,1-dione
IUPAC Traditional name
2-(4-bromophenyl)-1λ6,2-thiazolidine-1,1-dione
Synonyms
2-(4-bromophenyl)-1$l^{6},2-thiazolidine-1,1-dione
2-(4-Bromophenyl)isothiazolidine 1,1-dioxide
CAS Number
71703-16-7
MDL Number
MFCD09933347
PubChem SID
164315139
PubChem CID
12544218

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12544218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3794377  LogD (pH = 7.4) 1.3794377 
Log P 1.3794377  Molar Refractivity 58.2809 cm3
Polarizability 23.329004 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
108 - 110°C expand Show data source
Hydrophobicity(logP)
2.126 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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