(5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid

C9H12BFO3S — CID 164894632

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

About (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid

(5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid (PubChem CID 164894632) has the molecular formula C9H12BFO3S and a molecular weight of 230.07 g/mol. Its IUPAC name is (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid
PubChem CID164894632
Molecular FormulaC9H12BFO3S
Molecular Weight230.07 g/mol
Exact Mass230.06
IUPAC Name(5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid
SMILESCCOc1cc(SC)c(F)c(B(O)O)c1
InChIInChI=1S/C9H12BFO3S/c1-3-14-6-4-7(10(12)13)9(11)8(5-6)15-2/h4-5,12-13H,3H2,1-2H3
InChIKeyFNCMYWJMSVNXRM-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

1-chloro-5-ethoxy-2-fluoro-3-methylsulfanylbenzene
CID 171367314
(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid
CID 164891608
[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
CID 164891219
(2,5-diethoxyphenyl)boronic acid
CID 45094210
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
1-(5-ethoxy-2-fluoro-3-methylphenyl)ethanol
CID 164891517
5-ethoxy-2-fluoro-3-methylphenol
CID 164891522
2-(5-ethoxy-2-fluoro-3-hydroxyphenyl)acetic acid
CID 18444769
(2-ethoxy-5-fluoro-3-hydroxyphenyl)boronic acid
CID 164896102
1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one
CID 131271223
2-chloro-5-ethoxy-1,3-difluorobenzene
CID 118847384
methyl 5-ethoxy-2-fluoro-3-methylbenzoate
CID 164891519

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid?
The IUPAC name of (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid (CID 164894632) is (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid is CCOc1cc(SC)c(F)c(B(O)O)c1.
What is the InChIKey of (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid?
The InChIKey is FNCMYWJMSVNXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO3S/c1-3-14-6-4-7(10(12)13)9(11)8(5-6)15-2/h4-5,12-13H,3H2,1-2H3.
What are the key properties of (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid?
(5-ethoxy-2-fluoro-3-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 (5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 164894632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).