[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid

C9H12BFO2S — CID 79705650

IUPAC[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid
SMILESCCSCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C9H12BFO2S/c1-2-14-6-7-3-8(10(12)13)5-9(11)4-7/h3-5,12-13H,2,6H2,1H3
InChIKeyRMTWTICAJSGCQL-UHFFFAOYSA-N
MW214.07 g/mol
LogP0.76
Rot. Bonds4

About [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid

[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid (PubChem CID 79705650) has the molecular formula C9H12BFO2S and a molecular weight of 214.07 g/mol. Its IUPAC name is [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid
PubChem CID79705650
Molecular FormulaC9H12BFO2S
Molecular Weight214.07 g/mol
Exact Mass214.06
IUPAC Name[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid
SMILESCCSCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C9H12BFO2S/c1-2-14-6-7-3-8(10(12)13)5-9(11)4-7/h3-5,12-13H,2,6H2,1H3
InChIKeyRMTWTICAJSGCQL-UHFFFAOYSA-N
XLogP0.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
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-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid?
The IUPAC name of [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid (CID 79705650) is [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid is CCSCc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid?
The InChIKey is RMTWTICAJSGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO2S/c1-2-14-6-7-3-8(10(12)13)5-9(11)4-7/h3-5,12-13H,2,6H2,1H3.
What are the key properties of [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid?
[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid has a molecular weight of 214.07 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79705650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).