2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H19BO2S — CID 53429018

IUPAC2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(C)s1
InChIInChI=1S/C12H19BO2S/c1-8-7-10(9(2)16-8)13-14-11(3,4)12(5,6)15-13/h7H,1-6H3
InChIKeyQGOMTDDALYCQMG-UHFFFAOYSA-N
MW238.16 g/mol
LogP2.66
Rot. Bonds1

About 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 53429018) has the molecular formula C12H19BO2S and a molecular weight of 238.16 g/mol. Its IUPAC name is 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID53429018
Molecular FormulaC12H19BO2S
Molecular Weight238.16 g/mol
Exact Mass238.12
IUPAC Name2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(C)s1
InChIInChI=1S/C12H19BO2S/c1-8-7-10(9(2)16-8)13-14-11(3,4)12(5,6)15-13/h7H,1-6H3
InChIKeyQGOMTDDALYCQMG-UHFFFAOYSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 53429018) is 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)s1.
What is the InChIKey of 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QGOMTDDALYCQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2S/c1-8-7-10(9(2)16-8)13-14-11(3,4)12(5,6)15-13/h7H,1-6H3.
What are the key properties of 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 238.16 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 53429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).