2-pyrimidin-2-ylsulfanylpropanoic acid

C7H8N2O2S — CID 23535283

IUPAC2-pyrimidin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1ncccn1)C(=O)O
InChIInChI=1S/C7H8N2O2S/c1-5(6(10)11)12-7-8-3-2-4-9-7/h2-5H,1H3,(H,10,11)
InChIKeyBQWWSBHXZPBHMY-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.04
Rot. Bonds3

About 2-pyrimidin-2-ylsulfanylpropanoic acid

2-pyrimidin-2-ylsulfanylpropanoic acid (PubChem CID 23535283) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanylpropanoic acid
PubChem CID23535283
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-pyrimidin-2-ylsulfanylpropanoic acid
SMILESCC(Sc1ncccn1)C(=O)O
InChIInChI=1S/C7H8N2O2S/c1-5(6(10)11)12-7-8-3-2-4-9-7/h2-5H,1H3,(H,10,11)
InChIKeyBQWWSBHXZPBHMY-UHFFFAOYSA-N
XLogP1.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-pyrimidin-2-ylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-pyrimidin-2-ylsulfanylpropanoic acid (CID 23535283) is 2-pyrimidin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-pyrimidin-2-ylsulfanylpropanoic acid is CC(Sc1ncccn1)C(=O)O.
What is the InChIKey of 2-pyrimidin-2-ylsulfanylpropanoic acid?
The InChIKey is BQWWSBHXZPBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-5(6(10)11)12-7-8-3-2-4-9-7/h2-5H,1H3,(H,10,11).
What are the key properties of 2-pyrimidin-2-ylsulfanylpropanoic acid?
2-pyrimidin-2-ylsulfanylpropanoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 23535283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).