(3,4,5-trimethylthiophen-2-yl)boronic acid

C7H11BO2S — CID 57416369

IUPAC(3,4,5-trimethylthiophen-2-yl)boronic acid
SMILESCc1sc(B(O)O)c(C)c1C
InChIInChI=1S/C7H11BO2S/c1-4-5(2)7(8(9)10)11-6(4)3/h9-10H,1-3H3
InChIKeyZQDRMSUWEZWSRS-UHFFFAOYSA-N
MW170.04 g/mol
LogP0.35
Rot. Bonds1

About (3,4,5-trimethylthiophen-2-yl)boronic acid

(3,4,5-trimethylthiophen-2-yl)boronic acid (PubChem CID 57416369) has the molecular formula C7H11BO2S and a molecular weight of 170.04 g/mol. Its IUPAC name is (3,4,5-trimethylthiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(3,4,5-trimethylthiophen-2-yl)boronic acid
PubChem CID57416369
Molecular FormulaC7H11BO2S
Molecular Weight170.04 g/mol
Exact Mass170.06
IUPAC Name(3,4,5-trimethylthiophen-2-yl)boronic acid
SMILESCc1sc(B(O)O)c(C)c1C
InChIInChI=1S/C7H11BO2S/c1-4-5(2)7(8(9)10)11-6(4)3/h9-10H,1-3H3
InChIKeyZQDRMSUWEZWSRS-UHFFFAOYSA-N
XLogP0.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.04
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,4,5-trimethylthiophen-2-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylthiophen-2-yl)boronic acid?
The IUPAC name of (3,4,5-trimethylthiophen-2-yl)boronic acid (CID 57416369) is (3,4,5-trimethylthiophen-2-yl)boronic acid.
What is the SMILES notation for (3,4,5-trimethylthiophen-2-yl)boronic acid?
The canonical SMILES for (3,4,5-trimethylthiophen-2-yl)boronic acid is Cc1sc(B(O)O)c(C)c1C.
What is the InChIKey of (3,4,5-trimethylthiophen-2-yl)boronic acid?
The InChIKey is ZQDRMSUWEZWSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO2S/c1-4-5(2)7(8(9)10)11-6(4)3/h9-10H,1-3H3.
What are the key properties of (3,4,5-trimethylthiophen-2-yl)boronic acid?
(3,4,5-trimethylthiophen-2-yl)boronic acid has a molecular weight of 170.04 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylthiophen-2-yl)boronic acid is sourced from PubChem (CID 57416369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).