2-(6-methylpyrimidin-4-yl)sulfanylacetic acid

C7H8N2O2S — CID 1408698

IUPAC2-(6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)ncn1
InChIInChI=1S/C7H8N2O2S/c1-5-2-6(9-4-8-5)12-3-7(10)11/h2,4H,3H2,1H3,(H,10,11)
InChIKeyCFSNFUIDTYQLSG-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.96
Rot. Bonds3

About 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid

2-(6-methylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 1408698) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-methylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID1408698
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-(6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)ncn1
InChIInChI=1S/C7H8N2O2S/c1-5-2-6(9-4-8-5)12-3-7(10)11/h2,4H,3H2,1H3,(H,10,11)
InChIKeyCFSNFUIDTYQLSG-UHFFFAOYSA-N
XLogP0.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid (CID 1408698) is 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid is Cc1cc(SCC(=O)O)ncn1.
What is the InChIKey of 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is CFSNFUIDTYQLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-5-2-6(9-4-8-5)12-3-7(10)11/h2,4H,3H2,1H3,(H,10,11).
What are the key properties of 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid?
2-(6-methylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 184.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 1408698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).