2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid

C9H12N2O2S — CID 135959508

IUPAC2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid
SMILESCc1cc(=O)[nH]c(C(C)(C)C(=O)S)n1
InChIInChI=1S/C9H12N2O2S/c1-5-4-6(12)11-7(10-5)9(2,3)8(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyUYOGSZDXWZLTDU-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.81
Rot. Bonds2

About 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid

2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid (PubChem CID 135959508) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid.

Molecular Properties

Compound Name2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid
PubChem CID135959508
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid
SMILESCc1cc(=O)[nH]c(C(C)(C)C(=O)S)n1
InChIInChI=1S/C9H12N2O2S/c1-5-4-6(12)11-7(10-5)9(2,3)8(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyUYOGSZDXWZLTDU-UHFFFAOYSA-N
XLogP0.81
TPSA62.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid?
The IUPAC name of 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid (CID 135959508) is 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid.
What is the SMILES notation for 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid?
The canonical SMILES for 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid is Cc1cc(=O)[nH]c(C(C)(C)C(=O)S)n1.
What is the InChIKey of 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid?
The InChIKey is UYOGSZDXWZLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5-4-6(12)11-7(10-5)9(2,3)8(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid?
2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid has a molecular weight of 212.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanethioic S-acid is sourced from PubChem (CID 135959508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).