3-pyrimidin-2-ylsulfanylpropanoic acid

C7H8N2O2S — CID 9484413

IUPAC3-pyrimidin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ncccn1
InChIInChI=1S/C7H8N2O2S/c10-6(11)2-5-12-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,10,11)
InChIKeyIXIVLKHHLBUYME-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.04
Rot. Bonds4

About 3-pyrimidin-2-ylsulfanylpropanoic acid

3-pyrimidin-2-ylsulfanylpropanoic acid (PubChem CID 9484413) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-pyrimidin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-pyrimidin-2-ylsulfanylpropanoic acid
PubChem CID9484413
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name3-pyrimidin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ncccn1
InChIInChI=1S/C7H8N2O2S/c10-6(11)2-5-12-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,10,11)
InChIKeyIXIVLKHHLBUYME-UHFFFAOYSA-N
XLogP1.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-pyrimidin-2-ylsulfanylpropanoic acid (CID 9484413) is 3-pyrimidin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-pyrimidin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-pyrimidin-2-ylsulfanylpropanoic acid is O=C(O)CCSc1ncccn1.
What is the InChIKey of 3-pyrimidin-2-ylsulfanylpropanoic acid?
The InChIKey is IXIVLKHHLBUYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c10-6(11)2-5-12-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,10,11).
What are the key properties of 3-pyrimidin-2-ylsulfanylpropanoic acid?
3-pyrimidin-2-ylsulfanylpropanoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 9484413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).