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

C16H25BO4S — CID 151733988

IUPACtert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25BO4S/c1-10-11(17-20-15(5,6)16(7,8)21-17)9-22-12(10)13(18)19-14(2,3)4/h9H,1-8H3
InChIKeyRLDKNNAZRJTEQC-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.31
Rot. Bonds2

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

tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 151733988) has the molecular formula C16H25BO4S and a molecular weight of 324.25 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID151733988
Molecular FormulaC16H25BO4S
Molecular Weight324.25 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25BO4S/c1-10-11(17-20-15(5,6)16(7,8)21-17)9-22-12(10)13(18)19-14(2,3)4/h9H,1-8H3
InChIKeyRLDKNNAZRJTEQC-UHFFFAOYSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.31
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 tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 151733988) is tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is RLDKNNAZRJTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO4S/c1-10-11(17-20-15(5,6)16(7,8)21-17)9-22-12(10)13(18)19-14(2,3)4/h9H,1-8H3.
What are the key properties of tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 324.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 151733988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).