2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid

C9H12N2O2S — CID 60971832

IUPAC2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1ncc(C)cn1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-3-7(8(12)13)14-9-10-4-6(2)5-11-9/h4-5,7H,3H2,1-2H3,(H,12,13)
InChIKeyJKOQVAPVYKCQMH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.74
Rot. Bonds4

About 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid

2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 60971832) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID60971832
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1ncc(C)cn1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-3-7(8(12)13)14-9-10-4-6(2)5-11-9/h4-5,7H,3H2,1-2H3,(H,12,13)
InChIKeyJKOQVAPVYKCQMH-UHFFFAOYSA-N
XLogP1.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid (CID 60971832) is 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid is CCC(Sc1ncc(C)cn1)C(=O)O.
What is the InChIKey of 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is JKOQVAPVYKCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-7(8(12)13)14-9-10-4-6(2)5-11-9/h4-5,7H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 60971832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).