3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid

C9H9F3N2O2S — CID 80997383

IUPAC3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
SMILESCc1cnc(SCC(C(=O)O)C(F)(F)F)nc1
InChIInChI=1S/C9H9F3N2O2S/c1-5-2-13-8(14-3-5)17-4-6(7(15)16)9(10,11)12/h2-3,6H,4H2,1H3,(H,15,16)
InChIKeyRAAHTHQHTFSODN-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.14
Rot. Bonds4

About 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid (PubChem CID 80997383) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
PubChem CID80997383
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
SMILESCc1cnc(SCC(C(=O)O)C(F)(F)F)nc1
InChIInChI=1S/C9H9F3N2O2S/c1-5-2-13-8(14-3-5)17-4-6(7(15)16)9(10,11)12/h2-3,6H,4H2,1H3,(H,15,16)
InChIKeyRAAHTHQHTFSODN-UHFFFAOYSA-N
XLogP2.14
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413
3-(5-Fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 142476095
[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate
CID 160685951
2-Propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine
CID 167040766
2-[5-Methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
CID 43829381
4,4,4-Trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 63098452
4,4,4-Trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid
CID 63098942
1,1,1-Trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 63901254
Ethyl 2-fluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetate
CID 79357714
2-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
CID 79357715
3,3,3-Trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid
CID 80996092

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid (CID 80997383) is 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid is Cc1cnc(SCC(C(=O)O)C(F)(F)F)nc1.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
The InChIKey is RAAHTHQHTFSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c1-5-2-13-8(14-3-5)17-4-6(7(15)16)9(10,11)12/h2-3,6H,4H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid has a molecular weight of 266.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 80997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).