2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid

C8H7F3N2OS — CID 22294674

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid
SMILESCc1cc(C(F)(F)F)nc(CC(=O)S)n1
InChIInChI=1S/C8H7F3N2OS/c1-4-2-5(8(9,10)11)13-6(12-4)3-7(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeySIXDWASAIJJQCF-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.80
Rot. Bonds2

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid (PubChem CID 22294674) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid
PubChem CID22294674
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid
SMILESCc1cc(C(F)(F)F)nc(CC(=O)S)n1
InChIInChI=1S/C8H7F3N2OS/c1-4-2-5(8(9,10)11)13-6(12-4)3-7(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeySIXDWASAIJJQCF-UHFFFAOYSA-N
XLogP1.80
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
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-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid (CID 22294674) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid is Cc1cc(C(F)(F)F)nc(CC(=O)S)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid?
The InChIKey is SIXDWASAIJJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c1-4-2-5(8(9,10)11)13-6(12-4)3-7(14)15/h2H,3H2,1H3,(H,14,15).
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid has a molecular weight of 236.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanethioic S-acid is sourced from PubChem (CID 22294674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).