1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone

C12H17BO3S — CID 53398602

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H17BO3S/c1-8(14)9-6-7-10(17-9)13-15-11(2,3)12(4,5)16-13/h6-7H,1-5H3
InChIKeyNQCVKFAFBSIAPA-UHFFFAOYSA-N
MW252.14 g/mol
LogP2.25
Rot. Bonds2

About 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone (PubChem CID 53398602) has the molecular formula C12H17BO3S and a molecular weight of 252.14 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
PubChem CID53398602
Molecular FormulaC12H17BO3S
Molecular Weight252.14 g/mol
Exact Mass252.10
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H17BO3S/c1-8(14)9-6-7-10(17-9)13-15-11(2,3)12(4,5)16-13/h6-7H,1-5H3
InChIKeyNQCVKFAFBSIAPA-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 52.25
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 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone (CID 53398602) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone is CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
The InChIKey is NQCVKFAFBSIAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO3S/c1-8(14)9-6-7-10(17-9)13-15-11(2,3)12(4,5)16-13/h6-7H,1-5H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone has a molecular weight of 252.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 53398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).