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

C7H5F3N2O2S — CID 43829373

IUPAC2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O2S/c8-7(9,10)6-11-2-1-4(12-6)15-3-5(13)14/h1-2H,3H2,(H,13,14)
InChIKeyGRDDMNBTIAYUEJ-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.67
Rot. Bonds3

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

2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 43829373) has the molecular formula C7H5F3N2O2S and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
PubChem CID43829373
Molecular FormulaC7H5F3N2O2S
Molecular Weight238.19 g/mol
Exact Mass238.00
IUPAC Name2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O2S/c8-7(9,10)6-11-2-1-4(12-6)15-3-5(13)14/h1-2H,3H2,(H,13,14)
InChIKeyGRDDMNBTIAYUEJ-UHFFFAOYSA-N
XLogP1.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Pyrimidin-2-ylthio)acetic acid
CID 581022
4-(Methylsulfanyl)pyrimidine-2-carboxylic acid
CID 121552392
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
1-({2-[(2-Oxopropyl)sulfanyl]pyrimidin-4-yl}sulfanyl)propan-2-one
CID 16644568
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007
4-(Methylsulfanyl)-2-(trifluoromethyl)pyrimidine
CID 33697886
4-(4,4-Difluorobut-3-enylsulfanyl)pyrimidine
CID 53954682
4-Methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 91558618
4-Methylsulfonyl-2-(trifluoromethyl)pyrimidine
CID 140494752
4-(2,2,2-Trifluoroethylsulfanyl)pyrimidin-2-amine
CID 177748465
[(4-Aminopyrimidin-2-YL)sulfanyl]acetic acid
CID 13055358

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid (CID 43829373) is 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid is O=C(O)CSc1ccnc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is GRDDMNBTIAYUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2S/c8-7(9,10)6-11-2-1-4(12-6)15-3-5(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 238.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 43829373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).