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

C8H10N2O3S — CID 114574149

IUPAC2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-8(2,7(12)13)14-6-3-5(11)9-4-10-6/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJJZOAKDTECOFDC-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.73
Rot. Bonds3

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

2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114574149) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114574149
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-8(2,7(12)13)14-6-3-5(11)9-4-10-6/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJJZOAKDTECOFDC-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114574149) is 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(C)(Sc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is JJZOAKDTECOFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-8(2,7(12)13)14-6-3-5(11)9-4-10-6/h3-4H,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114574149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).