2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid

C9H10N2O3S — CID 1477694

IUPAC2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid
SMILESCC(=O)c1cnc(SCC(=O)O)nc1C
InChIInChI=1S/C9H10N2O3S/c1-5-7(6(2)12)3-10-9(11-5)15-4-8(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKeyFERRUCSHSCFFPP-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.16
Rot. Bonds4

About 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid

2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 1477694) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID1477694
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid
SMILESCC(=O)c1cnc(SCC(=O)O)nc1C
InChIInChI=1S/C9H10N2O3S/c1-5-7(6(2)12)3-10-9(11-5)15-4-8(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKeyFERRUCSHSCFFPP-UHFFFAOYSA-N
XLogP1.16
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid (CID 1477694) is 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid is CC(=O)c1cnc(SCC(=O)O)nc1C.
What is the InChIKey of 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is FERRUCSHSCFFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-5-7(6(2)12)3-10-9(11-5)15-4-8(13)14/h3H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid?
2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 226.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 1477694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).