2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane

C15H19BO2S — CID 150289104

IUPAC2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc3ccsc3c2)OC1(C)C
InChIInChI=1S/C15H19BO2S/c1-14(2)10-17-16(18-15(14,3)4)12-6-5-11-7-8-19-13(11)9-12/h5-9H,10H2,1-4H3
InChIKeyGHEZEUKEVXJPID-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.45
Rot. Bonds1

About 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane

2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane (PubChem CID 150289104) has the molecular formula C15H19BO2S and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
PubChem CID150289104
Molecular FormulaC15H19BO2S
Molecular Weight274.19 g/mol
Exact Mass274.12
IUPAC Name2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc3ccsc3c2)OC1(C)C
InChIInChI=1S/C15H19BO2S/c1-14(2)10-17-16(18-15(14,3)4)12-6-5-11-7-8-19-13(11)9-12/h5-9H,10H2,1-4H3
InChIKeyGHEZEUKEVXJPID-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
CID 151501634
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 151093134
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 149161821
3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole
CID 174759521
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]isoquinoline
CID 150038387
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole
CID 164884579
N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine
CID 174708031
5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole
CID 132502151
2-(4-methoxyphenyl)-4,4-dimethyl-1,3,2-dioxaborolane
CID 172816293
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889
2-[[2-(1-benzothiophen-5-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-1-benzothiophen-5-ol
CID 174062528
6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methyl-1,3-benzothiazole
CID 162366794

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane (CID 150289104) is 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane is CC1(C)COB(c2ccc3ccsc3c2)OC1(C)C.
What is the InChIKey of 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
The InChIKey is GHEZEUKEVXJPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO2S/c1-14(2)10-17-16(18-15(14,3)4)12-6-5-11-7-8-19-13(11)9-12/h5-9H,10H2,1-4H3.
What are the key properties of 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane?
2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane has a molecular weight of 274.19 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 150289104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).