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71703-14-5 molecular structure
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2-(2-bromophenyl)-1λ6,2-thiazolidine-1,1-dione

ChemBase ID: 286423
Molecular Formular: C9H10BrNO2S
Molecular Mass: 276.1502
Monoisotopic Mass: 274.96156157
SMILES and InChIs

SMILES:
S1(=O)(=O)N(c2c(Br)cccc2)CCC1
Canonical SMILES:
Brc1ccccc1N1CCCS1(=O)=O
InChI:
InChI=1S/C9H10BrNO2S/c10-8-4-1-2-5-9(8)11-6-3-7-14(11,12)13/h1-2,4-5H,3,6-7H2
InChIKey:
XYPXIGBSXPLFNW-UHFFFAOYSA-N

Cite this record

CBID:286423 http://www.chembase.cn/molecule-286423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)-1λ6,2-thiazolidine-1,1-dione
IUPAC Traditional name
2-(2-bromophenyl)-1λ6,2-thiazolidine-1,1-dione
Synonyms
2-(2-bromophenyl)-1$l^{6},2-thiazolidine-1,1-dione
2-(2-Bromophenyl)isothiazolidine 1,1-dioxide
CAS Number
71703-14-5
MDL Number
MFCD09934200
PubChem SID
180671954
PubChem CID
12544216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12544216 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 23.33381 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
115 - 117°C expand Show data source
Hydrophobicity(logP)
1.206 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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