(2-propan-2-ylthiophen-3-yl)boronic acid

C7H11BO2S — CID 140787974

IUPAC(2-propan-2-ylthiophen-3-yl)boronic acid
SMILESCC(C)c1sccc1B(O)O
InChIInChI=1S/C7H11BO2S/c1-5(2)7-6(8(9)10)3-4-11-7/h3-5,9-10H,1-2H3
InChIKeyYTBSNOWIZBLCMD-UHFFFAOYSA-N
MW170.04 g/mol
LogP0.55
Rot. Bonds2

About (2-propan-2-ylthiophen-3-yl)boronic acid

(2-propan-2-ylthiophen-3-yl)boronic acid (PubChem CID 140787974) has the molecular formula C7H11BO2S and a molecular weight of 170.04 g/mol. Its IUPAC name is (2-propan-2-ylthiophen-3-yl)boronic acid.

Molecular Properties

Compound Name(2-propan-2-ylthiophen-3-yl)boronic acid
PubChem CID140787974
Molecular FormulaC7H11BO2S
Molecular Weight170.04 g/mol
Exact Mass170.06
IUPAC Name(2-propan-2-ylthiophen-3-yl)boronic acid
SMILESCC(C)c1sccc1B(O)O
InChIInChI=1S/C7H11BO2S/c1-5(2)7-6(8(9)10)3-4-11-7/h3-5,9-10H,1-2H3
InChIKeyYTBSNOWIZBLCMD-UHFFFAOYSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.04
LogP ≤ 50.55
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 (2-propan-2-ylthiophen-3-yl)boronic acid?
The IUPAC name of (2-propan-2-ylthiophen-3-yl)boronic acid (CID 140787974) is (2-propan-2-ylthiophen-3-yl)boronic acid.
What is the SMILES notation for (2-propan-2-ylthiophen-3-yl)boronic acid?
The canonical SMILES for (2-propan-2-ylthiophen-3-yl)boronic acid is CC(C)c1sccc1B(O)O.
What is the InChIKey of (2-propan-2-ylthiophen-3-yl)boronic acid?
The InChIKey is YTBSNOWIZBLCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO2S/c1-5(2)7-6(8(9)10)3-4-11-7/h3-5,9-10H,1-2H3.
What are the key properties of (2-propan-2-ylthiophen-3-yl)boronic acid?
(2-propan-2-ylthiophen-3-yl)boronic acid has a molecular weight of 170.04 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylthiophen-3-yl)boronic acid is sourced from PubChem (CID 140787974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).