(5-hexylthiophen-2-yl)oxyboronic acid

C10H17BO3S — CID 58028449

IUPAC(5-hexylthiophen-2-yl)oxyboronic acid
SMILESCCCCCCc1ccc(OB(O)O)s1
InChIInChI=1S/C10H17BO3S/c1-2-3-4-5-6-9-7-8-10(15-9)14-11(12)13/h7-8,12-13H,2-6H2,1H3
InChIKeyVMXCXPQBQCOWHZ-UHFFFAOYSA-N
MW228.12 g/mol
LogP2.22
Rot. Bonds7

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

(5-hexylthiophen-2-yl)oxyboronic acid (PubChem CID 58028449) has the molecular formula C10H17BO3S and a molecular weight of 228.12 g/mol. Its IUPAC name is (5-hexylthiophen-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(5-hexylthiophen-2-yl)oxyboronic acid
PubChem CID58028449
Molecular FormulaC10H17BO3S
Molecular Weight228.12 g/mol
Exact Mass228.10
IUPAC Name(5-hexylthiophen-2-yl)oxyboronic acid
SMILESCCCCCCc1ccc(OB(O)O)s1
InChIInChI=1S/C10H17BO3S/c1-2-3-4-5-6-9-7-8-10(15-9)14-11(12)13/h7-8,12-13H,2-6H2,1H3
InChIKeyVMXCXPQBQCOWHZ-UHFFFAOYSA-N
XLogP2.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hexylthiophen-2-yl)oxyboronic acid?
The IUPAC name of (5-hexylthiophen-2-yl)oxyboronic acid (CID 58028449) is (5-hexylthiophen-2-yl)oxyboronic acid.
What is the SMILES notation for (5-hexylthiophen-2-yl)oxyboronic acid?
The canonical SMILES for (5-hexylthiophen-2-yl)oxyboronic acid is CCCCCCc1ccc(OB(O)O)s1.
What is the InChIKey of (5-hexylthiophen-2-yl)oxyboronic acid?
The InChIKey is VMXCXPQBQCOWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO3S/c1-2-3-4-5-6-9-7-8-10(15-9)14-11(12)13/h7-8,12-13H,2-6H2,1H3.
What are the key properties of (5-hexylthiophen-2-yl)oxyboronic acid?
(5-hexylthiophen-2-yl)oxyboronic acid has a molecular weight of 228.12 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexylthiophen-2-yl)oxyboronic acid is sourced from PubChem (CID 58028449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).