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151588-38-4 molecular structure
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[4-(butylsulfanyl)phenyl]boronic acid

ChemBase ID: 64179
Molecular Formular: C10H15BO2S
Molecular Mass: 210.1009
Monoisotopic Mass: 210.08858112
SMILES and InChIs

SMILES:
B(c1ccc(SCCCC)cc1)(O)O
Canonical SMILES:
CCCCSc1ccc(cc1)B(O)O
InChI:
InChI=1S/C10H15BO2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
InChIKey:
BZLVENAORLQLEA-UHFFFAOYSA-N

Cite this record

CBID:64179 http://www.chembase.cn/molecule-64179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(butylsulfanyl)phenyl]boronic acid
IUPAC Traditional name
4-(butylsulfanyl)phenylboronic acid
Synonyms
4-Butylthiophenylboronic acid
CAS Number
151588-38-4
MDL Number
MFCD06801729
PubChem SID
162029918
PubChem CID
11074646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11074646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.759038  H Acceptors
H Donor LogD (pH = 5.5) 3.3947623 
LogD (pH = 7.4) 3.3765035  Log P 3.395 
Molar Refractivity 57.2852 cm3 Polarizability 23.948734 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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