(3-chloro-2-methylsulfanylphenyl)boronic acid

C7H8BClO2S — CID 131676899

IUPAC(3-chloro-2-methylsulfanylphenyl)boronic acid
SMILESCSc1c(Cl)cccc1B(O)O
InChIInChI=1S/C7H8BClO2S/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
InChIKeyDCKHSAAPFMPDHL-UHFFFAOYSA-N
MW202.47 g/mol
LogP0.74
Rot. Bonds2

About (3-chloro-2-methylsulfanylphenyl)boronic acid

(3-chloro-2-methylsulfanylphenyl)boronic acid (PubChem CID 131676899) has the molecular formula C7H8BClO2S and a molecular weight of 202.47 g/mol. Its IUPAC name is (3-chloro-2-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-2-methylsulfanylphenyl)boronic acid
PubChem CID131676899
Molecular FormulaC7H8BClO2S
Molecular Weight202.47 g/mol
Exact Mass202.00
IUPAC Name(3-chloro-2-methylsulfanylphenyl)boronic acid
SMILESCSc1c(Cl)cccc1B(O)O
InChIInChI=1S/C7H8BClO2S/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
InChIKeyDCKHSAAPFMPDHL-UHFFFAOYSA-N
XLogP0.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.47
LogP ≤ 50.74
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 (3-chloro-2-methylsulfanylphenyl)boronic acid?
The IUPAC name of (3-chloro-2-methylsulfanylphenyl)boronic acid (CID 131676899) is (3-chloro-2-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-2-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (3-chloro-2-methylsulfanylphenyl)boronic acid is CSc1c(Cl)cccc1B(O)O.
What is the InChIKey of (3-chloro-2-methylsulfanylphenyl)boronic acid?
The InChIKey is DCKHSAAPFMPDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO2S/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3.
What are the key properties of (3-chloro-2-methylsulfanylphenyl)boronic acid?
(3-chloro-2-methylsulfanylphenyl)boronic acid has a molecular weight of 202.47 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 131676899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).