3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid

C9H12N2O2S — CID 61234584

IUPAC3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid
SMILESCCc1cc(SCCC(=O)O)ncn1
InChIInChI=1S/C9H12N2O2S/c1-2-7-5-8(11-6-10-7)14-4-3-9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyIBKHSFYJWTZYHM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.61
Rot. Bonds5

About 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid

3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid (PubChem CID 61234584) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid
PubChem CID61234584
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid
SMILESCCc1cc(SCCC(=O)O)ncn1
InChIInChI=1S/C9H12N2O2S/c1-2-7-5-8(11-6-10-7)14-4-3-9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyIBKHSFYJWTZYHM-UHFFFAOYSA-N
XLogP1.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid (CID 61234584) is 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid is CCc1cc(SCCC(=O)O)ncn1.
What is the InChIKey of 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid?
The InChIKey is IBKHSFYJWTZYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-7-5-8(11-6-10-7)14-4-3-9(12)13/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid?
3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethylpyrimidin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 61234584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).