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

C13H19BO4S — CID 46702949

IUPACmethyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BO4S/c1-8-7-19-10(11(15)16-6)9(8)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3
InChIKeyGFIHVXCYZMZVNQ-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.14
Rot. Bonds2

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

methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 46702949) has the molecular formula C13H19BO4S and a molecular weight of 282.17 g/mol. Its IUPAC name is methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID46702949
Molecular FormulaC13H19BO4S
Molecular Weight282.17 g/mol
Exact Mass282.11
IUPAC Namemethyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BO4S/c1-8-7-19-10(11(15)16-6)9(8)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3
InChIKeyGFIHVXCYZMZVNQ-UHFFFAOYSA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 46702949) is methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is COC(=O)c1scc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is GFIHVXCYZMZVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4S/c1-8-7-19-10(11(15)16-6)9(8)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3.
What are the key properties of methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 282.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46702949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).