ethane;thianthren-1-ylboronic acid

C16H21BO2S2 — CID 90729277

IUPACethane;thianthren-1-ylboronic acid
SMILESCC.CC.OB(O)c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C12H9BO2S2.2C2H6/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11;2*1-2/h1-7,14-15H;2*1-2H3
InChIKeyJFEBLWPIVDBESJ-UHFFFAOYSA-N
MW320.29 g/mol
LogP4.03
Rot. Bonds1

About ethane;thianthren-1-ylboronic acid

ethane;thianthren-1-ylboronic acid (PubChem CID 90729277) has the molecular formula C16H21BO2S2 and a molecular weight of 320.29 g/mol. Its IUPAC name is ethane;thianthren-1-ylboronic acid.

Molecular Properties

Compound Nameethane;thianthren-1-ylboronic acid
PubChem CID90729277
Molecular FormulaC16H21BO2S2
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Nameethane;thianthren-1-ylboronic acid
SMILESCC.CC.OB(O)c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C12H9BO2S2.2C2H6/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11;2*1-2/h1-7,14-15H;2*1-2H3
InChIKeyJFEBLWPIVDBESJ-UHFFFAOYSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 54.03
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 ethane;thianthren-1-ylboronic acid?
The IUPAC name of ethane;thianthren-1-ylboronic acid (CID 90729277) is ethane;thianthren-1-ylboronic acid.
What is the SMILES notation for ethane;thianthren-1-ylboronic acid?
The canonical SMILES for ethane;thianthren-1-ylboronic acid is CC.CC.OB(O)c1cccc2c1Sc1ccccc1S2.
What is the InChIKey of ethane;thianthren-1-ylboronic acid?
The InChIKey is JFEBLWPIVDBESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO2S2.2C2H6/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11;2*1-2/h1-7,14-15H;2*1-2H3.
What are the key properties of ethane;thianthren-1-ylboronic acid?
ethane;thianthren-1-ylboronic acid has a molecular weight of 320.29 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;thianthren-1-ylboronic acid is sourced from PubChem (CID 90729277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).