(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid

C10H10BNO3S — CID 175983006

IUPAC(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid
SMILESCSc1cccc2cnc(OB(O)O)cc12
InChIInChI=1S/C10H10BNO3S/c1-16-9-4-2-3-7-6-12-10(5-8(7)9)15-11(13)14/h2-6,13-14H,1H3
InChIKeyJWBWEQWVIUGSQP-UHFFFAOYSA-N
MW235.07 g/mol
LogP1.30
Rot. Bonds3

About (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid

(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid (PubChem CID 175983006) has the molecular formula C10H10BNO3S and a molecular weight of 235.07 g/mol. Its IUPAC name is (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid
PubChem CID175983006
Molecular FormulaC10H10BNO3S
Molecular Weight235.07 g/mol
Exact Mass235.05
IUPAC Name(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid
SMILESCSc1cccc2cnc(OB(O)O)cc12
InChIInChI=1S/C10H10BNO3S/c1-16-9-4-2-3-7-6-12-10(5-8(7)9)15-11(13)14/h2-6,13-14H,1H3
InChIKeyJWBWEQWVIUGSQP-UHFFFAOYSA-N
XLogP1.30
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid?
The IUPAC name of (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid (CID 175983006) is (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid.
What is the SMILES notation for (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid?
The canonical SMILES for (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid is CSc1cccc2cnc(OB(O)O)cc12.
What is the InChIKey of (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid?
The InChIKey is JWBWEQWVIUGSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO3S/c1-16-9-4-2-3-7-6-12-10(5-8(7)9)15-11(13)14/h2-6,13-14H,1H3.
What are the key properties of (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid?
(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid has a molecular weight of 235.07 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanylisoquinolin-3-yl)oxyboronic acid is sourced from PubChem (CID 175983006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).