(5-ethylthiophen-2-yl)oxyboronic acid

C6H9BO3S — CID 58028433

IUPAC(5-ethylthiophen-2-yl)oxyboronic acid
SMILESCCc1ccc(OB(O)O)s1
InChIInChI=1S/C6H9BO3S/c1-2-5-3-4-6(11-5)10-7(8)9/h3-4,8-9H,2H2,1H3
InChIKeyWTTVQCPTHKOAGW-UHFFFAOYSA-N
MW172.01 g/mol
LogP0.66
Rot. Bonds3

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

(5-ethylthiophen-2-yl)oxyboronic acid (PubChem CID 58028433) has the molecular formula C6H9BO3S and a molecular weight of 172.01 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)oxyboronic acid
PubChem CID58028433
Molecular FormulaC6H9BO3S
Molecular Weight172.01 g/mol
Exact Mass172.04
IUPAC Name(5-ethylthiophen-2-yl)oxyboronic acid
SMILESCCc1ccc(OB(O)O)s1
InChIInChI=1S/C6H9BO3S/c1-2-5-3-4-6(11-5)10-7(8)9/h3-4,8-9H,2H2,1H3
InChIKeyWTTVQCPTHKOAGW-UHFFFAOYSA-N
XLogP0.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 50.66
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-ethylthiophen-2-yl)oxyboronic acid?
The IUPAC name of (5-ethylthiophen-2-yl)oxyboronic acid (CID 58028433) is (5-ethylthiophen-2-yl)oxyboronic acid.
What is the SMILES notation for (5-ethylthiophen-2-yl)oxyboronic acid?
The canonical SMILES for (5-ethylthiophen-2-yl)oxyboronic acid is CCc1ccc(OB(O)O)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)oxyboronic acid?
The InChIKey is WTTVQCPTHKOAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO3S/c1-2-5-3-4-6(11-5)10-7(8)9/h3-4,8-9H,2H2,1H3.
What are the key properties of (5-ethylthiophen-2-yl)oxyboronic acid?
(5-ethylthiophen-2-yl)oxyboronic acid has a molecular weight of 172.01 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)oxyboronic acid is sourced from PubChem (CID 58028433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).