2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid

C8H10N2O2S — CID 6484239

IUPAC2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1ccnc(SC(C)C(=O)O)n1
InChIInChI=1S/C8H10N2O2S/c1-5-3-4-9-8(10-5)13-6(2)7(11)12/h3-4,6H,1-2H3,(H,11,12)
InChIKeyQRTAVPJGMHSUIL-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.35
Rot. Bonds3

About 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid

2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 6484239) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID6484239
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1ccnc(SC(C)C(=O)O)n1
InChIInChI=1S/C8H10N2O2S/c1-5-3-4-9-8(10-5)13-6(2)7(11)12/h3-4,6H,1-2H3,(H,11,12)
InChIKeyQRTAVPJGMHSUIL-UHFFFAOYSA-N
XLogP1.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic 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-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid (CID 6484239) is 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid is Cc1ccnc(SC(C)C(=O)O)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is QRTAVPJGMHSUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-3-4-9-8(10-5)13-6(2)7(11)12/h3-4,6H,1-2H3,(H,11,12).
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 6484239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).