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7311-84-4 molecular structure
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(3S,4S)-3,4-dibromo-1λ6-thiolane-1,1-dione

ChemBase ID: 137223
Molecular Formular: C4H6Br2O2S
Molecular Mass: 277.96224
Monoisotopic Mass: 275.84552443
SMILES and InChIs

SMILES:
C1[C@@H]([C@H](CS1(=O)=O)Br)Br
Canonical SMILES:
Br[C@H]1CS(=O)(=O)C[C@@H]1Br
InChI:
InChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKey:
CGWKQCYAMPDEGC-IMJSIDKUSA-N

Cite this record

CBID:137223 http://www.chembase.cn/molecule-137223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-3,4-dibromo-1λ6-thiolane-1,1-dione
IUPAC Traditional name
(3S,4S)-3,4-dibromo-1λ6-thiolane-1,1-dione
Synonyms
trans-3,4-Dibromosulfolane
trans-3,4-Dibromotetrahydrothiophene 1,1-dioxide
反式-3,4-二溴代环丁砜
反式-3,4-二溴四氢噻吩-1,1-二氧化物
CAS Number
7311-84-4
MDL Number
MFCD00153953
PubChem SID
162231488
PubChem CID
1269050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
404683 external link Add to cart Please log in.
Data Source Data ID
PubChem 1269050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6513861  LogD (pH = 7.4) 0.6513861 
Log P 0.6513861  Molar Refractivity 41.5648 cm3
Polarizability 17.675764 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C4H6Br2O2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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