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7248-71-7 molecular structure
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2-(2-bromoethyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

ChemBase ID: 240668
Molecular Formular: C9H8BrNO3S
Molecular Mass: 290.13372
Monoisotopic Mass: 288.94082612
SMILES and InChIs

SMILES:
S1(=O)(=O)N(C(=O)c2c1cccc2)CCBr
Canonical SMILES:
BrCCN1C(=O)c2c(S1(=O)=O)cccc2
InChI:
InChI=1S/C9H8BrNO3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,5-6H2
InChIKey:
OMJAARPWSSQDRF-UHFFFAOYSA-N

Cite this record

CBID:240668 http://www.chembase.cn/molecule-240668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromoethyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione
IUPAC Traditional name
2-(2-bromoethyl)-1λ6,2-benzothiazole-1,1,3-trione
Synonyms
2-(2-bromoethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CAS Number
7248-71-7
MDL Number
MFCD03789713
PubChem SID
164296578
PubChem CID
241862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11241 external link Add to cart Please log in.
Data Source Data ID
PubChem 241862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5224746  LogD (pH = 7.4) 1.5224746 
Log P 1.5224746  Molar Refractivity 59.6178 cm3
Polarizability 23.19936 Å3 Polar Surface Area 54.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
94 - 96°C expand Show data source
Hydrophobicity(logP)
1.276 expand Show data source
Purity
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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