(2-methylsulfanylpyrimidin-5-yl)boronic acid

C5H7BN2O2S — CID 2763263

IUPAC(2-methylsulfanylpyrimidin-5-yl)boronic acid
SMILESCSc1ncc(B(O)O)cn1
InChIInChI=1S/C5H7BN2O2S/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3
InChIKeySLNVTXVTMQIKCE-UHFFFAOYSA-N
MW170.00 g/mol
LogP-1.12
Rot. Bonds2

About (2-methylsulfanylpyrimidin-5-yl)boronic acid

(2-methylsulfanylpyrimidin-5-yl)boronic acid (PubChem CID 2763263) has the molecular formula C5H7BN2O2S and a molecular weight of 170.00 g/mol. Its IUPAC name is (2-methylsulfanylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-methylsulfanylpyrimidin-5-yl)boronic acid
PubChem CID2763263
Molecular FormulaC5H7BN2O2S
Molecular Weight170.00 g/mol
Exact Mass170.03
IUPAC Name(2-methylsulfanylpyrimidin-5-yl)boronic acid
SMILESCSc1ncc(B(O)O)cn1
InChIInChI=1S/C5H7BN2O2S/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3
InChIKeySLNVTXVTMQIKCE-UHFFFAOYSA-N
XLogP-1.12
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 5-1.12
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 (2-methylsulfanylpyrimidin-5-yl)boronic acid?
The IUPAC name of (2-methylsulfanylpyrimidin-5-yl)boronic acid (CID 2763263) is (2-methylsulfanylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2-methylsulfanylpyrimidin-5-yl)boronic acid?
The canonical SMILES for (2-methylsulfanylpyrimidin-5-yl)boronic acid is CSc1ncc(B(O)O)cn1.
What is the InChIKey of (2-methylsulfanylpyrimidin-5-yl)boronic acid?
The InChIKey is SLNVTXVTMQIKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2O2S/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3.
What are the key properties of (2-methylsulfanylpyrimidin-5-yl)boronic acid?
(2-methylsulfanylpyrimidin-5-yl)boronic acid has a molecular weight of 170.00 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 2763263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).