2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BFO2S — CID 131676885

IUPAC2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCSc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H18BFO2S/c1-12(2)13(3,4)17-14(16-12)10-8-9(18-5)6-7-11(10)15/h6-8H,1-5H3
InChIKeyUHOFWZDZAKNXRE-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.85
Rot. Bonds2

About 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 131676885) has the molecular formula C13H18BFO2S and a molecular weight of 268.16 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID131676885
Molecular FormulaC13H18BFO2S
Molecular Weight268.16 g/mol
Exact Mass268.11
IUPAC Name2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCSc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H18BFO2S/c1-12(2)13(3,4)17-14(16-12)10-8-9(18-5)6-7-11(10)15/h6-8H,1-5H3
InChIKeyUHOFWZDZAKNXRE-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 131676885) is 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CSc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UHOFWZDZAKNXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO2S/c1-12(2)13(3,4)17-14(16-12)10-8-9(18-5)6-7-11(10)15/h6-8H,1-5H3.
What are the key properties of 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 268.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 131676885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).