(5-butylthiophen-2-yl)oxyboronic acid

C8H13BO3S — CID 58028439

IUPAC(5-butylthiophen-2-yl)oxyboronic acid
SMILESCCCCc1ccc(OB(O)O)s1
InChIInChI=1S/C8H13BO3S/c1-2-3-4-7-5-6-8(13-7)12-9(10)11/h5-6,10-11H,2-4H2,1H3
InChIKeyXILIVSCJWGBEFI-UHFFFAOYSA-N
MW200.07 g/mol
LogP1.44
Rot. Bonds5

About (5-butylthiophen-2-yl)oxyboronic acid

(5-butylthiophen-2-yl)oxyboronic acid (PubChem CID 58028439) has the molecular formula C8H13BO3S and a molecular weight of 200.07 g/mol. Its IUPAC name is (5-butylthiophen-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(5-butylthiophen-2-yl)oxyboronic acid
PubChem CID58028439
Molecular FormulaC8H13BO3S
Molecular Weight200.07 g/mol
Exact Mass200.07
IUPAC Name(5-butylthiophen-2-yl)oxyboronic acid
SMILESCCCCc1ccc(OB(O)O)s1
InChIInChI=1S/C8H13BO3S/c1-2-3-4-7-5-6-8(13-7)12-9(10)11/h5-6,10-11H,2-4H2,1H3
InChIKeyXILIVSCJWGBEFI-UHFFFAOYSA-N
XLogP1.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 51.44
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 (5-butylthiophen-2-yl)oxyboronic acid?
The IUPAC name of (5-butylthiophen-2-yl)oxyboronic acid (CID 58028439) is (5-butylthiophen-2-yl)oxyboronic acid.
What is the SMILES notation for (5-butylthiophen-2-yl)oxyboronic acid?
The canonical SMILES for (5-butylthiophen-2-yl)oxyboronic acid is CCCCc1ccc(OB(O)O)s1.
What is the InChIKey of (5-butylthiophen-2-yl)oxyboronic acid?
The InChIKey is XILIVSCJWGBEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BO3S/c1-2-3-4-7-5-6-8(13-7)12-9(10)11/h5-6,10-11H,2-4H2,1H3.
What are the key properties of (5-butylthiophen-2-yl)oxyboronic acid?
(5-butylthiophen-2-yl)oxyboronic acid has a molecular weight of 200.07 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butylthiophen-2-yl)oxyboronic acid is sourced from PubChem (CID 58028439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).