(3-butylsulfanylphenyl)boronic acid

C10H15BO2S — CID 53338925

IUPAC(3-butylsulfanylphenyl)boronic acid
SMILESCCCCSc1cccc(B(O)O)c1
InChIInChI=1S/C10H15BO2S/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8,12-13H,2-3,7H2,1H3
InChIKeyIUUFIYSSJHKAAN-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.26
Rot. Bonds5

About (3-butylsulfanylphenyl)boronic acid

(3-butylsulfanylphenyl)boronic acid (PubChem CID 53338925) has the molecular formula C10H15BO2S and a molecular weight of 210.11 g/mol. Its IUPAC name is (3-butylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-butylsulfanylphenyl)boronic acid
PubChem CID53338925
Molecular FormulaC10H15BO2S
Molecular Weight210.11 g/mol
Exact Mass210.09
IUPAC Name(3-butylsulfanylphenyl)boronic acid
SMILESCCCCSc1cccc(B(O)O)c1
InChIInChI=1S/C10H15BO2S/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8,12-13H,2-3,7H2,1H3
InChIKeyIUUFIYSSJHKAAN-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butylsulfanylphenyl)boronic acid?
The IUPAC name of (3-butylsulfanylphenyl)boronic acid (CID 53338925) is (3-butylsulfanylphenyl)boronic acid.
What is the SMILES notation for (3-butylsulfanylphenyl)boronic acid?
The canonical SMILES for (3-butylsulfanylphenyl)boronic acid is CCCCSc1cccc(B(O)O)c1.
What is the InChIKey of (3-butylsulfanylphenyl)boronic acid?
The InChIKey is IUUFIYSSJHKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO2S/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8,12-13H,2-3,7H2,1H3.
What are the key properties of (3-butylsulfanylphenyl)boronic acid?
(3-butylsulfanylphenyl)boronic acid has a molecular weight of 210.11 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanylphenyl)boronic acid is sourced from PubChem (CID 53338925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).