3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid

C10H12N2O2S — CID 79888780

IUPAC3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid
SMILESCc1nc(SC=CC(=O)O)nc(C)c1C
InChIInChI=1S/C10H12N2O2S/c1-6-7(2)11-10(12-8(6)3)15-5-4-9(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyGOQUXVLGBOGQFY-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.09
Rot. Bonds3

About 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid

3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid (PubChem CID 79888780) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid
PubChem CID79888780
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid
SMILESCc1nc(SC=CC(=O)O)nc(C)c1C
InChIInChI=1S/C10H12N2O2S/c1-6-7(2)11-10(12-8(6)3)15-5-4-9(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyGOQUXVLGBOGQFY-UHFFFAOYSA-N
XLogP2.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic 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 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid?
The IUPAC name of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid (CID 79888780) is 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid?
The canonical SMILES for 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid is Cc1nc(SC=CC(=O)O)nc(C)c1C.
What is the InChIKey of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid?
The InChIKey is GOQUXVLGBOGQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-6-7(2)11-10(12-8(6)3)15-5-4-9(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid?
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 79888780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).