Benzo(B)Thiophene-2-Boronic Acid
An aromatic compound, C8H7BO2S, 178.021 g/mol.
Identifiers
- Molecular formula
- C₈H₇BO₂S
- Molecular weight
- 178.021 g/mol
- Exact mass
- 178.025981 g/mol
- IUPAC name
- 1-benzothiophen-2-ylboronic acid
- OB(O)c1cc2ccccc2s1
- InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
- YNCYPMUJDDXIRH-UHFFFAOYSA-N
Calculated properties
- Molecular weight
- 178.02 g/mol
- Exact mass
- 178.0259808 Da
- Polar surface area
- 68.7 Ų
- Complexity
- 165
- H-bond donors
- 2
- H-bond acceptors
- 3
- logP
- 0.5811
- Topological polar surface area
- 40.46 Ų
- H-bond donors
- 2
- H-bond acceptors
- 3
- Rotatable bonds
- 1
- Molar refractivity
- 51.6506 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.6268
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 12
- Total atoms, hydrogen included
- 19
- Rings
- 2
- Aromatic rings
- 2
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Aromatic ring
Aromatic ring (five-membered)
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is 1-benzothiophen-2-ylboronic acid.
The sources also call it benzo[b]thiophen-2-ylboronic acid, 2-benzothienylboronic acid, BENZO[B]THIOPHENE-2-BORONIC ACID, Benzothiophene-2-boronic acid, Thianaphthene-2-boronic acid, SME05QG1FJ, (1-benzothiophen-2-yl)boronic acid, Benzo(B)thiophen-2-ylboronic acid, DTXSID80274363, RefChem:565173, DTXCID50225842.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Benzo(B)Thiophene-2-Boronic Acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
(1,6-Dibromo-naphthalen-2-yloxy)-acetic acid ethyl ester
used as a reactant
C₁₄H₁₂Br₂O₃, 388.055 g/mol.
(1,6-Dibromo-naphthalen-2-yloxy)-acetonitrile
used as a reactant
C₁₂H₇Br₂NO, 341.002 g/mol.
(6-Benzo[b]thiophen-2-yl-1-bromo-naphthalen-2-yloxy)-acetic acid ethyl ester
formed as a product
C₂₂H₁₇BrO₃S, 441.346 g/mol.
1,2-Dimethoxyethane
used as a reactant
C₄H₁₀O₂, 90.122 g/mol.
(6-Benzo[b]thiophen-2-yl-1-bromo-naphthalen-2-yloxy)-acetonitrile
formed as a product
C₂₀H₁₂BrNOS, 394.293 g/mol.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under B
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C8H7BO2S in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Benzo(B)Thiophene-2-Boronic Acid for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.