2-methylsulfanylpyrimidine-5-carboxylic acid

C6H6N2O2S — CID 3631794

IUPAC2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)cn1
InChIInChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKeyBIJIAHGQTQWGJB-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.90
Rot. Bonds2

About 2-methylsulfanylpyrimidine-5-carboxylic acid

2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 3631794) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID3631794
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)cn1
InChIInChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKeyBIJIAHGQTQWGJB-UHFFFAOYSA-N
XLogP0.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanylpyrimidine-5-carboxylic 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-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanylpyrimidine-5-carboxylic acid (CID 3631794) is 2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)cn1.
What is the InChIKey of 2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is BIJIAHGQTQWGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10).
What are the key properties of 2-methylsulfanylpyrimidine-5-carboxylic acid?
2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 3631794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).