2-pyrimidin-2-ylsulfanylacetic acid

C6H6N2O2S — CID 581022

IUPAC2-pyrimidin-2-ylsulfanylacetic acid
SMILESO=C(O)CSc1ncccn1
InChIInChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
InChIKeyNIEOYUNNKKAQKI-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.65
Rot. Bonds3

About 2-pyrimidin-2-ylsulfanylacetic acid

2-pyrimidin-2-ylsulfanylacetic acid (PubChem CID 581022) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanylacetic acid
PubChem CID581022
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name2-pyrimidin-2-ylsulfanylacetic acid
SMILESO=C(O)CSc1ncccn1
InChIInChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
InChIKeyNIEOYUNNKKAQKI-UHFFFAOYSA-N
XLogP0.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-pyrimidin-2-ylsulfanylacetic 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-ylsulfanylacetic acid?
The IUPAC name of 2-pyrimidin-2-ylsulfanylacetic acid (CID 581022) is 2-pyrimidin-2-ylsulfanylacetic acid.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanylacetic acid?
The canonical SMILES for 2-pyrimidin-2-ylsulfanylacetic acid is O=C(O)CSc1ncccn1.
What is the InChIKey of 2-pyrimidin-2-ylsulfanylacetic acid?
The InChIKey is NIEOYUNNKKAQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10).
What are the key properties of 2-pyrimidin-2-ylsulfanylacetic acid?
2-pyrimidin-2-ylsulfanylacetic acid has a molecular weight of 170.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanylacetic acid is sourced from PubChem (CID 581022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).