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1227465-51-1 molecular structure
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3-(bromomethyl)-1λ6-thiane-1,1-dione

ChemBase ID: 309166
Molecular Formular: C6H11BrO2S
Molecular Mass: 227.11934
Monoisotopic Mass: 225.96631259
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(CBr)CCC1
Canonical SMILES:
BrCC1CCCS(=O)(=O)C1
InChI:
InChI=1S/C6H11BrO2S/c7-4-6-2-1-3-10(8,9)5-6/h6H,1-5H2
InChIKey:
LLFQAXVALBTPTN-UHFFFAOYSA-N

Cite this record

CBID:309166 http://www.chembase.cn/molecule-309166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)-1λ6-thiane-1,1-dione
IUPAC Traditional name
3-(bromomethyl)-1λ6-thiane-1,1-dione
Synonyms
3-(bromomethyl)tetrahydro-2H-thiopyran 1,1-dioxide
CAS Number
1227465-51-1
MDL Number
MFCD16556115

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.36371088  LogD (pH = 7.4) 0.36371088 
Log P 0.36371088  Molar Refractivity 44.845 cm3
Polarizability 18.125189 Å3 Polar Surface Area 34.14 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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