2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C8H10N2O3S — CID 114573952

IUPAC2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCc1nc(SC(C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-4(8(12)13)14-7-3-6(11)9-5(2)10-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyRZFVEUIWOBXOOI-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.64
Rot. Bonds3

About 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573952) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573952
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCc1nc(SC(C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-4(8(12)13)14-7-3-6(11)9-5(2)10-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyRZFVEUIWOBXOOI-UHFFFAOYSA-N
XLogP0.64
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573952) is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is Cc1nc(SC(C)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is RZFVEUIWOBXOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-4(8(12)13)14-7-3-6(11)9-5(2)10-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).