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

C8H7F3N2O2S — CID 610353

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)O)n1
InChIInChI=1S/C8H7F3N2O2S/c1-4-2-5(8(9,10)11)13-7(12-4)16-3-6(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyCFISBGQUGUUNRD-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.98
Rot. Bonds3

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

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 610353) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID610353
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)O)n1
InChIInChI=1S/C8H7F3N2O2S/c1-4-2-5(8(9,10)11)13-7(12-4)16-3-6(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyCFISBGQUGUUNRD-UHFFFAOYSA-N
XLogP1.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid
CID 41567
Methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetate
CID 809277
(4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid ethyl ester
CID 2179971
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetamide
CID 840853
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylethanol
CID 587836
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-butyric acid
CID 2917118
N-(5-methyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 2976289
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-propionic acid
CID 2772428
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 975959
O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate
CID 148428
4-Methyl-2-(methylthio)-6-(trifluoromethyl)pyrimidine
CID 10375758
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyloxolan-2-one
CID 2947255

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 610353) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is Cc1cc(C(F)(F)F)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is CFISBGQUGUUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c1-4-2-5(8(9,10)11)13-7(12-4)16-3-6(14)15/h2H,3H2,1H3,(H,14,15).
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 252.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 610353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).