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MFCD10574972 molecular structure
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6-bromo-3,4-dihydro-2H-1λ6-benzothiopyran-1,1,4-trione

ChemBase ID: 270756
Molecular Formular: C9H7BrO3S
Molecular Mass: 275.11908
Monoisotopic Mass: 273.92992708
SMILES and InChIs

SMILES:
S1(=O)(=O)c2c(C(=O)CC1)cc(cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)C(=O)CCS2(=O)=O
InChI:
InChI=1S/C9H7BrO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChIKey:
ZIDGASJWZBLPDL-UHFFFAOYSA-N

Cite this record

CBID:270756 http://www.chembase.cn/molecule-270756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3,4-dihydro-2H-1λ6-benzothiopyran-1,1,4-trione
IUPAC Traditional name
6-bromo-2,3-dihydro-1λ6-benzothiopyran-1,1,4-trione
Synonyms
6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1,4-trione
MDL Number
MFCD10574972
PubChem SID
164326666
PubChem CID
43167539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69843 external link Add to cart Please log in.
Data Source Data ID
PubChem 43167539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.702729  H Acceptors
H Donor LogD (pH = 5.5) 1.2304854 
LogD (pH = 7.4) 1.2304853  Log P 1.2304854 
Molar Refractivity 56.1445 cm3 Polarizability 22.29214 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
146 - 148°C expand Show data source
Hydrophobicity(logP)
1.279 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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