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668983-97-9 molecular structure
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{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}boronic acid

ChemBase ID: 69204
Molecular Formular: C12H9BO2S
Molecular Mass: 228.07466
Monoisotopic Mass: 228.04163093
SMILES and InChIs

SMILES:
c12c(c3c(s1)cccc3)cc(cc2)B(O)O
Canonical SMILES:
OB(c1ccc2c(c1)c1ccccc1s2)O
InChI:
InChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
InChIKey:
CSLSCVHILGCSTE-UHFFFAOYSA-N

Cite this record

CBID:69204 http://www.chembase.cn/molecule-69204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}boronic acid
{8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid
{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid
IUPAC Traditional name
8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylboronic acid
8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid
8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid
Synonyms
Dibenzo[b,d]thiophen-2-ylboronic acid
dibenzo[b,d]thien-2-ylboronic acid
Dibenzothiophen-2-yl-dihydroxy-borane
CAS Number
668983-97-9
MDL Number
MFCD01318982
PubChem SID
162034933
PubChem CID
2794660

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.730662  H Acceptors
H Donor LogD (pH = 5.5) 3.4617462 
LogD (pH = 7.4) 3.4422822  Log P 3.462 
Molar Refractivity 60.1779 cm3 Polarizability 27.294353 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
4.09 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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