methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

C12H17BO4S — CID 52911233

IUPACmethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-9(18-7-8)10(14)15-5/h6-7H,1-5H3
InChIKeyDEUIVNYKDSXHRP-UHFFFAOYSA-N
MW268.14 g/mol
LogP1.83
Rot. Bonds2

About methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 52911233) has the molecular formula C12H17BO4S and a molecular weight of 268.14 g/mol. Its IUPAC name is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID52911233
Molecular FormulaC12H17BO4S
Molecular Weight268.14 g/mol
Exact Mass268.09
IUPAC Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-9(18-7-8)10(14)15-5/h6-7H,1-5H3
InChIKeyDEUIVNYKDSXHRP-UHFFFAOYSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate 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 methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 52911233) is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1.
What is the InChIKey of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is DEUIVNYKDSXHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-9(18-7-8)10(14)15-5/h6-7H,1-5H3.
What are the key properties of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 268.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 52911233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).