3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid

C8H10N2O2S — CID 61382535

IUPAC3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1cnc(SCCC(=O)O)nc1
InChIInChI=1S/C8H10N2O2S/c1-6-4-9-8(10-5-6)13-3-2-7(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyQVPSPWHZXOQVNU-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.35
Rot. Bonds4

About 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid

3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 61382535) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID61382535
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1cnc(SCCC(=O)O)nc1
InChIInChI=1S/C8H10N2O2S/c1-6-4-9-8(10-5-6)13-3-2-7(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyQVPSPWHZXOQVNU-UHFFFAOYSA-N
XLogP1.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid (CID 61382535) is 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid is Cc1cnc(SCCC(=O)O)nc1.
What is the InChIKey of 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is QVPSPWHZXOQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6-4-9-8(10-5-6)13-3-2-7(11)12/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid?
3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 61382535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).