thianthren-1-ylboronic acid

C12H9BO2S2 — CID 2734382

IUPACthianthren-1-ylboronic acid
SMILESOB(O)c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
InChIKeyFZEWPLIHPXGNTB-UHFFFAOYSA-N
MW260.15 g/mol
LogP1.98
Rot. Bonds1

About thianthren-1-ylboronic acid

thianthren-1-ylboronic acid (PubChem CID 2734382) has the molecular formula C12H9BO2S2 and a molecular weight of 260.15 g/mol. Its IUPAC name is thianthren-1-ylboronic acid.

Molecular Properties

Compound Namethianthren-1-ylboronic acid
PubChem CID2734382
Molecular FormulaC12H9BO2S2
Molecular Weight260.15 g/mol
Exact Mass260.01
IUPAC Namethianthren-1-ylboronic acid
SMILESOB(O)c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
InChIKeyFZEWPLIHPXGNTB-UHFFFAOYSA-N
XLogP1.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thianthren-1-ylboronic acid?
The IUPAC name of thianthren-1-ylboronic acid (CID 2734382) is thianthren-1-ylboronic acid.
What is the SMILES notation for thianthren-1-ylboronic acid?
The canonical SMILES for thianthren-1-ylboronic acid is OB(O)c1cccc2c1Sc1ccccc1S2.
What is the InChIKey of thianthren-1-ylboronic acid?
The InChIKey is FZEWPLIHPXGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H.
What are the key properties of thianthren-1-ylboronic acid?
thianthren-1-ylboronic acid has a molecular weight of 260.15 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thianthren-1-ylboronic acid is sourced from PubChem (CID 2734382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).