(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid

C8H9BF2O2S — CID 171366656

IUPAC(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid
SMILESCCSc1c(F)ccc(B(O)O)c1F
InChIInChI=1S/C8H9BF2O2S/c1-2-14-8-6(10)4-3-5(7(8)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKeyNPZGGWDLCWJAEZ-UHFFFAOYSA-N
MW218.03 g/mol
LogP0.76
Rot. Bonds3

About (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid

(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid (PubChem CID 171366656) has the molecular formula C8H9BF2O2S and a molecular weight of 218.03 g/mol. Its IUPAC name is (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid
PubChem CID171366656
Molecular FormulaC8H9BF2O2S
Molecular Weight218.03 g/mol
Exact Mass218.04
IUPAC Name(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid
SMILESCCSc1c(F)ccc(B(O)O)c1F
InChIInChI=1S/C8H9BF2O2S/c1-2-14-8-6(10)4-3-5(7(8)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKeyNPZGGWDLCWJAEZ-UHFFFAOYSA-N
XLogP0.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.03
LogP ≤ 50.76
H-Bond Donors ≤ 52
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 (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid?
The IUPAC name of (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid (CID 171366656) is (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid.
What is the SMILES notation for (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid?
The canonical SMILES for (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid is CCSc1c(F)ccc(B(O)O)c1F.
What is the InChIKey of (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid?
The InChIKey is NPZGGWDLCWJAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O2S/c1-2-14-8-6(10)4-3-5(7(8)11)9(12)13/h3-4,12-13H,2H2,1H3.
What are the key properties of (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid?
(3-ethylsulfanyl-2,4-difluorophenyl)boronic acid has a molecular weight of 218.03 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfanyl-2,4-difluorophenyl)boronic acid is sourced from PubChem (CID 171366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).