(2,3-dichloro-4-methylsulfanylphenyl)boronic acid

C7H7BCl2O2S — CID 171366561

IUPAC(2,3-dichloro-4-methylsulfanylphenyl)boronic acid
SMILESCSc1ccc(B(O)O)c(Cl)c1Cl
InChIInChI=1S/C7H7BCl2O2S/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,11-12H,1H3
InChIKeyWCLDQHWAEGEKHA-UHFFFAOYSA-N
MW236.92 g/mol
LogP1.40
Rot. Bonds2

About (2,3-dichloro-4-methylsulfanylphenyl)boronic acid

(2,3-dichloro-4-methylsulfanylphenyl)boronic acid (PubChem CID 171366561) has the molecular formula C7H7BCl2O2S and a molecular weight of 236.92 g/mol. Its IUPAC name is (2,3-dichloro-4-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3-dichloro-4-methylsulfanylphenyl)boronic acid
PubChem CID171366561
Molecular FormulaC7H7BCl2O2S
Molecular Weight236.92 g/mol
Exact Mass235.96
IUPAC Name(2,3-dichloro-4-methylsulfanylphenyl)boronic acid
SMILESCSc1ccc(B(O)O)c(Cl)c1Cl
InChIInChI=1S/C7H7BCl2O2S/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,11-12H,1H3
InChIKeyWCLDQHWAEGEKHA-UHFFFAOYSA-N
XLogP1.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.92
LogP ≤ 51.40
H-Bond Donors ≤ 52
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 (2,3-dichloro-4-methylsulfanylphenyl)boronic acid?
The IUPAC name of (2,3-dichloro-4-methylsulfanylphenyl)boronic acid (CID 171366561) is (2,3-dichloro-4-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (2,3-dichloro-4-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (2,3-dichloro-4-methylsulfanylphenyl)boronic acid is CSc1ccc(B(O)O)c(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-4-methylsulfanylphenyl)boronic acid?
The InChIKey is WCLDQHWAEGEKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BCl2O2S/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,11-12H,1H3.
What are the key properties of (2,3-dichloro-4-methylsulfanylphenyl)boronic acid?
(2,3-dichloro-4-methylsulfanylphenyl)boronic acid has a molecular weight of 236.92 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 171366561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).