CAS 668983-97-9|{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid|dibenzo[b,d]thien-2-ylboronic acid|8-thiatricyclo[7.4.0.02,7</su...

General Information

Structure

Molecular Formula

C₁₂H₉BO₂S

Molecular Mass

228.07466

Exact Mass

228.04163093

Charge

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

Canonic Smiles

OB(c1ccc2c(c1)c1ccccc1s2)O

Isomeric Smiles

c12c(c3c(s1)cccc3)cc(cc2)B(O)O

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

Polarizability

27.294353

Polar Surface Area

40.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid {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

Synonyms

dibenzo[b,d]thien-2-ylboronic acidDibenzo[b,d]thiophen-2-ylboronic acidDibenzothiophen-2-yl-dihydroxy-borane

IUPAC Traditional name

8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid 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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers