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

C14H16BFO2S — CID 178035683

IUPAC2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3sc(F)cc3c2)OC1(C)C
InChIInChI=1S/C14H16BFO2S/c1-13(2)14(3,4)18-15(17-13)10-5-6-11-9(7-10)8-12(16)19-11/h5-8H,1-4H3
InChIKeyYWMZLUBBTDSBEF-UHFFFAOYSA-N
MW278.16 g/mol
LogP3.34
Rot. Bonds1

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

2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 178035683) has the molecular formula C14H16BFO2S and a molecular weight of 278.16 g/mol. Its IUPAC name is 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID178035683
Molecular FormulaC14H16BFO2S
Molecular Weight278.16 g/mol
Exact Mass278.09
IUPAC Name2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3sc(F)cc3c2)OC1(C)C
InChIInChI=1S/C14H16BFO2S/c1-13(2)14(3,4)18-15(17-13)10-5-6-11-9(7-10)8-12(16)19-11/h5-8H,1-4H3
InChIKeyYWMZLUBBTDSBEF-UHFFFAOYSA-N
XLogP3.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 53.34
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

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867452
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-carbonitrile
CID 135393001
CID 88941720
CID 88941720
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
CID 59535313
2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176902783
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
CID 131166925

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 178035683) is 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3sc(F)cc3c2)OC1(C)C.
What is the InChIKey of 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YWMZLUBBTDSBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BFO2S/c1-13(2)14(3,4)18-15(17-13)10-5-6-11-9(7-10)8-12(16)19-11/h5-8H,1-4H3.
What are the key properties of 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 278.16 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 178035683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).