[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid

C9H10BFO3S — CID 142899649

IUPAC[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid
SMILESCSCC(=O)c1ccc(B(O)O)cc1F
InChIInChI=1S/C9H10BFO3S/c1-15-5-9(12)7-3-2-6(10(13)14)4-8(7)11/h2-4,13-14H,5H2,1H3
InChIKeyRKYDFUAKXWTRTK-UHFFFAOYSA-N
MW228.05 g/mol
LogP0.05
Rot. Bonds4

About [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid

[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid (PubChem CID 142899649) has the molecular formula C9H10BFO3S and a molecular weight of 228.05 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid
PubChem CID142899649
Molecular FormulaC9H10BFO3S
Molecular Weight228.05 g/mol
Exact Mass228.04
IUPAC Name[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid
SMILESCSCC(=O)c1ccc(B(O)O)cc1F
InChIInChI=1S/C9H10BFO3S/c1-15-5-9(12)7-3-2-6(10(13)14)4-8(7)11/h2-4,13-14H,5H2,1H3
InChIKeyRKYDFUAKXWTRTK-UHFFFAOYSA-N
XLogP0.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid (CID 142899649) is [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid is CSCC(=O)c1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid?
The InChIKey is RKYDFUAKXWTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BFO3S/c1-15-5-9(12)7-3-2-6(10(13)14)4-8(7)11/h2-4,13-14H,5H2,1H3.
What are the key properties of [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid?
[3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid has a molecular weight of 228.05 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylsulfanylacetyl)phenyl]boronic acid is sourced from PubChem (CID 142899649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).