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

C12H17BO4S — CID 46702784

IUPACmethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-7-18-9(8)10(14)15-5/h6-7H,1-5H3
InChIKeySHYCRSYAELDCRW-UHFFFAOYSA-N
MW268.14 g/mol
LogP1.83
Rot. Bonds2

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

methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 46702784) has the molecular formula C12H17BO4S and a molecular weight of 268.14 g/mol. Its IUPAC name is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID46702784
Molecular FormulaC12H17BO4S
Molecular Weight268.14 g/mol
Exact Mass268.09
IUPAC Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-7-18-9(8)10(14)15-5/h6-7H,1-5H3
InChIKeySHYCRSYAELDCRW-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'}

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Related Compounds

Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 11993593
Methyl 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703107
5-(Methoxycarbonyl)thiophene-2-boronic acid
CID 11600797
5-(Methoxycarbonyl)thiophene-3-boronic acid
CID 44118616
Methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703109
Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 52911233
Methyl 3-ethenylthiophene-2-carboxylate
CID 57776856
Methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 58046399
Methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 68350068
Methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703108
Oxolan-2-ylmethyl 3-methylthiophene-2-carboxylate
CID 4134547

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 46702784) is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is COC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is SHYCRSYAELDCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-7-18-9(8)10(14)15-5/h6-7H,1-5H3.
What are the key properties of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 3-(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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46702784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).