(3-sulfanylphenyl)boronic acid

C6H7BO2S — CID 2773922

IUPAC(3-sulfanylphenyl)boronic acid
SMILESOB(O)c1cccc(S)c1
InChIInChI=1S/C6H7BO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,8-10H
InChIKeyOBCKMTLUSKYKIW-UHFFFAOYSA-N
MW154.00 g/mol
LogP-0.34
Rot. Bonds1

About (3-sulfanylphenyl)boronic acid

(3-sulfanylphenyl)boronic acid (PubChem CID 2773922) has the molecular formula C6H7BO2S and a molecular weight of 154.00 g/mol. Its IUPAC name is (3-sulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-sulfanylphenyl)boronic acid
PubChem CID2773922
Molecular FormulaC6H7BO2S
Molecular Weight154.00 g/mol
Exact Mass154.03
IUPAC Name(3-sulfanylphenyl)boronic acid
SMILESOB(O)c1cccc(S)c1
InChIInChI=1S/C6H7BO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,8-10H
InChIKeyOBCKMTLUSKYKIW-UHFFFAOYSA-N
XLogP-0.34
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.00
LogP ≤ 5-0.34
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 (3-sulfanylphenyl)boronic acid?
The IUPAC name of (3-sulfanylphenyl)boronic acid (CID 2773922) is (3-sulfanylphenyl)boronic acid.
What is the SMILES notation for (3-sulfanylphenyl)boronic acid?
The canonical SMILES for (3-sulfanylphenyl)boronic acid is OB(O)c1cccc(S)c1.
What is the InChIKey of (3-sulfanylphenyl)boronic acid?
The InChIKey is OBCKMTLUSKYKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,8-10H.
What are the key properties of (3-sulfanylphenyl)boronic acid?
(3-sulfanylphenyl)boronic acid has a molecular weight of 154.00 g/mol, XLogP of -0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylphenyl)boronic acid is sourced from PubChem (CID 2773922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).