[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine

C15H20BNO2S — CID 23655889

IUPAC[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine
SMILESCC1(C)OB(c2cc3cc(CN)ccc3s2)OC1(C)C
InChIInChI=1S/C15H20BNO2S/c1-14(2)15(3,4)19-16(18-14)13-8-11-7-10(9-17)5-6-12(11)20-13/h5-8H,9,17H2,1-4H3
InChIKeyUBHSKZWJBMZOBP-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.66
Rot. Bonds2

About [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine (PubChem CID 23655889) has the molecular formula C15H20BNO2S and a molecular weight of 289.21 g/mol. Its IUPAC name is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine.

Molecular Properties

Compound Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine
PubChem CID23655889
Molecular FormulaC15H20BNO2S
Molecular Weight289.21 g/mol
Exact Mass289.13
IUPAC Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine
SMILESCC1(C)OB(c2cc3cc(CN)ccc3s2)OC1(C)C
InChIInChI=1S/C15H20BNO2S/c1-14(2)15(3,4)19-16(18-14)13-8-11-7-10(9-17)5-6-12(11)20-13/h5-8H,9,17H2,1-4H3
InChIKeyUBHSKZWJBMZOBP-UHFFFAOYSA-N
XLogP2.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine?
The IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine (CID 23655889) is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine.
What is the SMILES notation for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine?
The canonical SMILES for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine is CC1(C)OB(c2cc3cc(CN)ccc3s2)OC1(C)C.
What is the InChIKey of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine?
The InChIKey is UBHSKZWJBMZOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2S/c1-14(2)15(3,4)19-16(18-14)13-8-11-7-10(9-17)5-6-12(11)20-13/h5-8H,9,17H2,1-4H3.
What are the key properties of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine?
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine has a molecular weight of 289.21 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methanamine is sourced from PubChem (CID 23655889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).