benzo[g][1]benzothiol-6-ylboronic acid

C12H9BO2S — CID 171854416

IUPACbenzo[g][1]benzothiol-6-ylboronic acid
SMILESOB(O)c1cccc2c1ccc1ccsc12
InChIInChI=1S/C12H9BO2S/c14-13(15)11-3-1-2-10-9(11)5-4-8-6-7-16-12(8)10/h1-7,14-15H
InChIKeyIENAJSIFWFTZMZ-UHFFFAOYSA-N
MW228.08 g/mol
LogP1.73
Rot. Bonds1

About benzo[g][1]benzothiol-6-ylboronic acid

benzo[g][1]benzothiol-6-ylboronic acid (PubChem CID 171854416) has the molecular formula C12H9BO2S and a molecular weight of 228.08 g/mol. Its IUPAC name is benzo[g][1]benzothiol-6-ylboronic acid.

Molecular Properties

Compound Namebenzo[g][1]benzothiol-6-ylboronic acid
PubChem CID171854416
Molecular FormulaC12H9BO2S
Molecular Weight228.08 g/mol
Exact Mass228.04
IUPAC Namebenzo[g][1]benzothiol-6-ylboronic acid
SMILESOB(O)c1cccc2c1ccc1ccsc12
InChIInChI=1S/C12H9BO2S/c14-13(15)11-3-1-2-10-9(11)5-4-8-6-7-16-12(8)10/h1-7,14-15H
InChIKeyIENAJSIFWFTZMZ-UHFFFAOYSA-N
XLogP1.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
7-methyl-8,20-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58410706
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
[5-(methylamino)naphthalen-1-yl]boronic acid
CID 86235248
naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440
ethane;7-methyl-1-benzothiophene
CID 143012583
di(dibenzothiophen-4-yl)borinic acid
CID 73387203
3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
CID 144569176
(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
CID 177294797
hexaphen-1-ylboronic acid
CID 175577698
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681

Frequently Asked Questions

What is the IUPAC name of benzo[g][1]benzothiol-6-ylboronic acid?
The IUPAC name of benzo[g][1]benzothiol-6-ylboronic acid (CID 171854416) is benzo[g][1]benzothiol-6-ylboronic acid.
What is the SMILES notation for benzo[g][1]benzothiol-6-ylboronic acid?
The canonical SMILES for benzo[g][1]benzothiol-6-ylboronic acid is OB(O)c1cccc2c1ccc1ccsc12.
What is the InChIKey of benzo[g][1]benzothiol-6-ylboronic acid?
The InChIKey is IENAJSIFWFTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO2S/c14-13(15)11-3-1-2-10-9(11)5-4-8-6-7-16-12(8)10/h1-7,14-15H.
What are the key properties of benzo[g][1]benzothiol-6-ylboronic acid?
benzo[g][1]benzothiol-6-ylboronic acid has a molecular weight of 228.08 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[g][1]benzothiol-6-ylboronic acid is sourced from PubChem (CID 171854416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).