(6-ethylsulfanyl-3-pyridinyl)boronic acid

C7H10BNO2S — CID 53216335

IUPAC(6-ethylsulfanyl-3-pyridinyl)boronic acid
SMILESCCSc1ccc(B(O)O)cn1
InChIInChI=1S/C7H10BNO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
InChIKeyHWWOZVPKBACUKO-UHFFFAOYSA-N
MW183.04 g/mol
LogP-0.13
Rot. Bonds3

About (6-ethylsulfanyl-3-pyridinyl)boronic acid

(6-ethylsulfanyl-3-pyridinyl)boronic acid (PubChem CID 53216335) has the molecular formula C7H10BNO2S and a molecular weight of 183.04 g/mol. Its IUPAC name is (6-ethylsulfanyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(6-ethylsulfanyl-3-pyridinyl)boronic acid
PubChem CID53216335
Molecular FormulaC7H10BNO2S
Molecular Weight183.04 g/mol
Exact Mass183.05
IUPAC Name(6-ethylsulfanyl-3-pyridinyl)boronic acid
SMILESCCSc1ccc(B(O)O)cn1
InChIInChI=1S/C7H10BNO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
InChIKeyHWWOZVPKBACUKO-UHFFFAOYSA-N
XLogP-0.13
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 5-0.13
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 (6-ethylsulfanyl-3-pyridinyl)boronic acid?
The IUPAC name of (6-ethylsulfanyl-3-pyridinyl)boronic acid (CID 53216335) is (6-ethylsulfanyl-3-pyridinyl)boronic acid.
What is the SMILES notation for (6-ethylsulfanyl-3-pyridinyl)boronic acid?
The canonical SMILES for (6-ethylsulfanyl-3-pyridinyl)boronic acid is CCSc1ccc(B(O)O)cn1.
What is the InChIKey of (6-ethylsulfanyl-3-pyridinyl)boronic acid?
The InChIKey is HWWOZVPKBACUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3.
What are the key properties of (6-ethylsulfanyl-3-pyridinyl)boronic acid?
(6-ethylsulfanyl-3-pyridinyl)boronic acid has a molecular weight of 183.04 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylsulfanyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 53216335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).