1-benzothiophene;1-benzothiophen-2-ylboronic acid

C16H13BO2S2 — CID 159856249

IUPAC1-benzothiophene;1-benzothiophen-2-ylboronic acid
SMILESOB(O)c1cc2ccccc2s1.c1ccc2sccc2c1
InChIInChI=1S/C8H7BO2S.C8H6S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-2-4-8-7(3-1)5-6-9-8/h1-5,10-11H;1-6H
InChIKeyNQOKABSPFJCYEI-UHFFFAOYSA-N
MW312.22 g/mol
LogP3.48
Rot. Bonds1

About 1-benzothiophene;1-benzothiophen-2-ylboronic acid

1-benzothiophene;1-benzothiophen-2-ylboronic acid (PubChem CID 159856249) has the molecular formula C16H13BO2S2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-benzothiophene;1-benzothiophen-2-ylboronic acid.

Molecular Properties

Compound Name1-benzothiophene;1-benzothiophen-2-ylboronic acid
PubChem CID159856249
Molecular FormulaC16H13BO2S2
Molecular Weight312.22 g/mol
Exact Mass312.05
IUPAC Name1-benzothiophene;1-benzothiophen-2-ylboronic acid
SMILESOB(O)c1cc2ccccc2s1.c1ccc2sccc2c1
InChIInChI=1S/C8H7BO2S.C8H6S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-2-4-8-7(3-1)5-6-9-8/h1-5,10-11H;1-6H
InChIKeyNQOKABSPFJCYEI-UHFFFAOYSA-N
XLogP3.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophene
CID 175697738
1-benzothiophene
CID 7221
1-benzothiophene borate
CID 19601166
tris(1-benzothiophen-2-yl)borane
CID 102216523
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
1-benzothiophene;thiophene
CID 67877268
1-benzothiophene;ethane;propan-2-one
CID 90838293
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene;cyclopenta-1,3-diene
CID 145348127
thieno[3,2-c]pyridin-2-ylboronic acid
CID 55265943
1-benzothiophene;2H-thiadiazine
CID 174703745
5-naphthalen-2-yl-1-benzothiophene
CID 101067943

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;1-benzothiophen-2-ylboronic acid?
The IUPAC name of 1-benzothiophene;1-benzothiophen-2-ylboronic acid (CID 159856249) is 1-benzothiophene;1-benzothiophen-2-ylboronic acid.
What is the SMILES notation for 1-benzothiophene;1-benzothiophen-2-ylboronic acid?
The canonical SMILES for 1-benzothiophene;1-benzothiophen-2-ylboronic acid is OB(O)c1cc2ccccc2s1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;1-benzothiophen-2-ylboronic acid?
The InChIKey is NQOKABSPFJCYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO2S.C8H6S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-2-4-8-7(3-1)5-6-9-8/h1-5,10-11H;1-6H.
What are the key properties of 1-benzothiophene;1-benzothiophen-2-ylboronic acid?
1-benzothiophene;1-benzothiophen-2-ylboronic acid has a molecular weight of 312.22 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;1-benzothiophen-2-ylboronic acid is sourced from PubChem (CID 159856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).