3,4-dihydro-2H-thiochromen-4-ylboronic acid

C9H11BO2S — CID 175595029

IUPAC3,4-dihydro-2H-thiochromen-4-ylboronic acid
SMILESOB(O)C1CCSc2ccccc21
InChIInChI=1S/C9H11BO2S/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8,11-12H,5-6H2
InChIKeyZKZVQTIMSDVQMC-UHFFFAOYSA-N
MW194.06 g/mol
LogP1.28
Rot. Bonds1

About 3,4-dihydro-2H-thiochromen-4-ylboronic acid

3,4-dihydro-2H-thiochromen-4-ylboronic acid (PubChem CID 175595029) has the molecular formula C9H11BO2S and a molecular weight of 194.06 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-4-ylboronic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-4-ylboronic acid
PubChem CID175595029
Molecular FormulaC9H11BO2S
Molecular Weight194.06 g/mol
Exact Mass194.06
IUPAC Name3,4-dihydro-2H-thiochromen-4-ylboronic acid
SMILESOB(O)C1CCSc2ccccc21
InChIInChI=1S/C9H11BO2S/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8,11-12H,5-6H2
InChIKeyZKZVQTIMSDVQMC-UHFFFAOYSA-N
XLogP1.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.06
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,4-dihydro-2H-thiochromen-4-ylboronic acid?
The IUPAC name of 3,4-dihydro-2H-thiochromen-4-ylboronic acid (CID 175595029) is 3,4-dihydro-2H-thiochromen-4-ylboronic acid.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-4-ylboronic acid?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-4-ylboronic acid is OB(O)C1CCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-4-ylboronic acid?
The InChIKey is ZKZVQTIMSDVQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2S/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8,11-12H,5-6H2.
What are the key properties of 3,4-dihydro-2H-thiochromen-4-ylboronic acid?
3,4-dihydro-2H-thiochromen-4-ylboronic acid has a molecular weight of 194.06 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromen-4-ylboronic acid is sourced from PubChem (CID 175595029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).