pyrimidin-2-ylsulfanyl benzoate

C11H8N2O2S — CID 118578047

IUPACpyrimidin-2-ylsulfanyl benzoate
SMILESO=C(OSc1ncccn1)c1ccccc1
InChIInChI=1S/C11H8N2O2S/c14-10(9-5-2-1-3-6-9)15-16-11-12-7-4-8-13-11/h1-8H
InChIKeyISVHPAZNXBGSGL-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.34
Rot. Bonds3

About pyrimidin-2-ylsulfanyl benzoate

pyrimidin-2-ylsulfanyl benzoate (PubChem CID 118578047) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is pyrimidin-2-ylsulfanyl benzoate.

Molecular Properties

Compound Namepyrimidin-2-ylsulfanyl benzoate
PubChem CID118578047
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Namepyrimidin-2-ylsulfanyl benzoate
SMILESO=C(OSc1ncccn1)c1ccccc1
InChIInChI=1S/C11H8N2O2S/c14-10(9-5-2-1-3-6-9)15-16-11-12-7-4-8-13-11/h1-8H
InChIKeyISVHPAZNXBGSGL-UHFFFAOYSA-N
XLogP2.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-ylsulfanyl benzoate?
The IUPAC name of pyrimidin-2-ylsulfanyl benzoate (CID 118578047) is pyrimidin-2-ylsulfanyl benzoate.
What is the SMILES notation for pyrimidin-2-ylsulfanyl benzoate?
The canonical SMILES for pyrimidin-2-ylsulfanyl benzoate is O=C(OSc1ncccn1)c1ccccc1.
What is the InChIKey of pyrimidin-2-ylsulfanyl benzoate?
The InChIKey is ISVHPAZNXBGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c14-10(9-5-2-1-3-6-9)15-16-11-12-7-4-8-13-11/h1-8H.
What are the key properties of pyrimidin-2-ylsulfanyl benzoate?
pyrimidin-2-ylsulfanyl benzoate has a molecular weight of 232.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-ylsulfanyl benzoate is sourced from PubChem (CID 118578047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).