[(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid

C8H8BClO2S — CID 143469227

IUPAC[(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid
SMILESOB(O)/C=C/c1cccc(Cl)c1S
InChIInChI=1S/C8H8BClO2S/c10-7-3-1-2-6(8(7)13)4-5-9(11)12/h1-5,11-13H/b5-4+
InChIKeyZEINIKRCTDWDTM-SNAWJCMRSA-N
MW214.48 g/mol
LogP1.65
Rot. Bonds2

About [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid

[(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid (PubChem CID 143469227) has the molecular formula C8H8BClO2S and a molecular weight of 214.48 g/mol. Its IUPAC name is [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid.

Molecular Properties

Compound Name[(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid
PubChem CID143469227
Molecular FormulaC8H8BClO2S
Molecular Weight214.48 g/mol
Exact Mass214.00
IUPAC Name[(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid
SMILESOB(O)/C=C/c1cccc(Cl)c1S
InChIInChI=1S/C8H8BClO2S/c10-7-3-1-2-6(8(7)13)4-5-9(11)12/h1-5,11-13H/b5-4+
InChIKeyZEINIKRCTDWDTM-SNAWJCMRSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid?
The IUPAC name of [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid (CID 143469227) is [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid.
What is the SMILES notation for [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid?
The canonical SMILES for [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid is OB(O)/C=C/c1cccc(Cl)c1S.
What is the InChIKey of [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid?
The InChIKey is ZEINIKRCTDWDTM-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H8BClO2S/c10-7-3-1-2-6(8(7)13)4-5-9(11)12/h1-5,11-13H/b5-4+.
What are the key properties of [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid?
[(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid has a molecular weight of 214.48 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-chloro-2-sulfanylphenyl)ethenyl]boronic acid is sourced from PubChem (CID 143469227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).