3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine

C14H16BNO2S — CID 22180774

IUPAC3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine
SMILESCC1(C)COB(c2csc(-c3cccnc3)c2)OC1
InChIInChI=1S/C14H16BNO2S/c1-14(2)9-17-15(18-10-14)12-6-13(19-8-12)11-4-3-5-16-7-11/h3-8H,9-10H2,1-2H3
InChIKeyVRKZERASOLJBNJ-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.58
Rot. Bonds2

About 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine

3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine (PubChem CID 22180774) has the molecular formula C14H16BNO2S and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine.

Molecular Properties

Compound Name3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine
PubChem CID22180774
Molecular FormulaC14H16BNO2S
Molecular Weight273.17 g/mol
Exact Mass273.10
IUPAC Name3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine
SMILESCC1(C)COB(c2csc(-c3cccnc3)c2)OC1
InChIInChI=1S/C14H16BNO2S/c1-14(2)9-17-15(18-10-14)12-6-13(19-8-12)11-4-3-5-16-7-11/h3-8H,9-10H2,1-2H3
InChIKeyVRKZERASOLJBNJ-UHFFFAOYSA-N
XLogP2.58
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
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 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine?
The IUPAC name of 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine (CID 22180774) is 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine.
What is the SMILES notation for 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine?
The canonical SMILES for 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine is CC1(C)COB(c2csc(-c3cccnc3)c2)OC1.
What is the InChIKey of 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine?
The InChIKey is VRKZERASOLJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO2S/c1-14(2)9-17-15(18-10-14)12-6-13(19-8-12)11-4-3-5-16-7-11/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine?
3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine has a molecular weight of 273.17 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl]pyridine is sourced from PubChem (CID 22180774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).