[2,4-bis(ethylsulfanyl)phenyl]boronic acid

C10H15BO2S2 — CID 68784295

IUPAC[2,4-bis(ethylsulfanyl)phenyl]boronic acid
SMILESCCSc1ccc(B(O)O)c(SCC)c1
InChIInChI=1S/C10H15BO2S2/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7,12-13H,3-4H2,1-2H3
InChIKeyROAQQPGYUAVZQP-UHFFFAOYSA-N
MW242.17 g/mol
LogP1.59
Rot. Bonds5

About [2,4-bis(ethylsulfanyl)phenyl]boronic acid

[2,4-bis(ethylsulfanyl)phenyl]boronic acid (PubChem CID 68784295) has the molecular formula C10H15BO2S2 and a molecular weight of 242.17 g/mol. Its IUPAC name is [2,4-bis(ethylsulfanyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,4-bis(ethylsulfanyl)phenyl]boronic acid
PubChem CID68784295
Molecular FormulaC10H15BO2S2
Molecular Weight242.17 g/mol
Exact Mass242.06
IUPAC Name[2,4-bis(ethylsulfanyl)phenyl]boronic acid
SMILESCCSc1ccc(B(O)O)c(SCC)c1
InChIInChI=1S/C10H15BO2S2/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7,12-13H,3-4H2,1-2H3
InChIKeyROAQQPGYUAVZQP-UHFFFAOYSA-N
XLogP1.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.59
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 [2,4-bis(ethylsulfanyl)phenyl]boronic acid?
The IUPAC name of [2,4-bis(ethylsulfanyl)phenyl]boronic acid (CID 68784295) is [2,4-bis(ethylsulfanyl)phenyl]boronic acid.
What is the SMILES notation for [2,4-bis(ethylsulfanyl)phenyl]boronic acid?
The canonical SMILES for [2,4-bis(ethylsulfanyl)phenyl]boronic acid is CCSc1ccc(B(O)O)c(SCC)c1.
What is the InChIKey of [2,4-bis(ethylsulfanyl)phenyl]boronic acid?
The InChIKey is ROAQQPGYUAVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO2S2/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7,12-13H,3-4H2,1-2H3.
What are the key properties of [2,4-bis(ethylsulfanyl)phenyl]boronic acid?
[2,4-bis(ethylsulfanyl)phenyl]boronic acid has a molecular weight of 242.17 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(ethylsulfanyl)phenyl]boronic acid is sourced from PubChem (CID 68784295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).