(2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid

C7H11BN2O2S — CID 75485717

IUPAC(2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid
SMILESCC(C)Sc1ncc(B(O)O)cn1
InChIInChI=1S/C7H11BN2O2S/c1-5(2)13-7-9-3-6(4-10-7)8(11)12/h3-5,11-12H,1-2H3
InChIKeyMEFOGGSKEYACMW-UHFFFAOYSA-N
MW198.06 g/mol
LogP-0.34
Rot. Bonds3

About (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid

(2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid (PubChem CID 75485717) has the molecular formula C7H11BN2O2S and a molecular weight of 198.06 g/mol. Its IUPAC name is (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid
PubChem CID75485717
Molecular FormulaC7H11BN2O2S
Molecular Weight198.06 g/mol
Exact Mass198.06
IUPAC Name(2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid
SMILESCC(C)Sc1ncc(B(O)O)cn1
InChIInChI=1S/C7H11BN2O2S/c1-5(2)13-7-9-3-6(4-10-7)8(11)12/h3-5,11-12H,1-2H3
InChIKeyMEFOGGSKEYACMW-UHFFFAOYSA-N
XLogP-0.34
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 5-0.34
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-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid?
The IUPAC name of (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid (CID 75485717) is (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid?
The canonical SMILES for (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid is CC(C)Sc1ncc(B(O)O)cn1.
What is the InChIKey of (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid?
The InChIKey is MEFOGGSKEYACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O2S/c1-5(2)13-7-9-3-6(4-10-7)8(11)12/h3-5,11-12H,1-2H3.
What are the key properties of (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid?
(2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid has a molecular weight of 198.06 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylsulfanylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 75485717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).