(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid

C9H12BFO3S — CID 164891608

IUPAC(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid
SMILESCCOc1cc(B(O)O)cc(SC)c1F
InChIInChI=1S/C9H12BFO3S/c1-3-14-7-4-6(10(12)13)5-8(15-2)9(7)11/h4-5,12-13H,3H2,1-2H3
InChIKeyAJVBWFGOKXAEJD-UHFFFAOYSA-N
MW230.07 g/mol
LogP0.63
Rot. Bonds4

About (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid

(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid (PubChem CID 164891608) has the molecular formula C9H12BFO3S and a molecular weight of 230.07 g/mol. Its IUPAC name is (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid
PubChem CID164891608
Molecular FormulaC9H12BFO3S
Molecular Weight230.07 g/mol
Exact Mass230.06
IUPAC Name(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid
SMILESCCOc1cc(B(O)O)cc(SC)c1F
InChIInChI=1S/C9H12BFO3S/c1-3-14-7-4-6(10(12)13)5-8(15-2)9(7)11/h4-5,12-13H,3H2,1-2H3
InChIKeyAJVBWFGOKXAEJD-UHFFFAOYSA-N
XLogP0.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxythioanisole
CID 281182
3-Ethoxybenzenethiol
CID 2736350
(4-Ethoxy-3-fluorophenyl)boronic acid
CID 2782821
1-Methanesulfinyl-3-methoxybenzene
CID 13479555
1-Ethoxy-3-(methyldisulfanyl)benzene
CID 44561281
(3-Methoxyphenyl)(trifluoromethyl)sulfane
CID 13508841
2-Ethoxy-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)
CID 16217201
5-Ethoxy-2-fluorophenylboronic Acid (contains varying amounts of Anhydride)
CID 16217468
(2-Ethoxy-5-fluorophenyl)boronic acid
CID 16217479
5-Butoxy-2-fluorophenylboronic acid
CID 16217682
3-Ethoxy-2-fluorophenylboronic Acid (contains varying amounts of Anhydride)
CID 16217759
4,5-Difluoro-2-ethoxyphenylboronic acid
CID 16217892

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid?
The IUPAC name of (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid (CID 164891608) is (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid is CCOc1cc(B(O)O)cc(SC)c1F.
What is the InChIKey of (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid?
The InChIKey is AJVBWFGOKXAEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO3S/c1-3-14-7-4-6(10(12)13)5-8(15-2)9(7)11/h4-5,12-13H,3H2,1-2H3.
What are the key properties of (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid?
(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid has a molecular weight of 230.07 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 164891608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).