4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid

C8H7F3N2O2S — CID 63098942

IUPAC4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid
SMILESO=C(O)CC(Sc1ncccn1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5(4-6(14)15)16-7-12-2-1-3-13-7/h1-3,5H,4H2,(H,14,15)
InChIKeyFNLCTCBPZBWTQL-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.97
Rot. Bonds4

About 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid

4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid (PubChem CID 63098942) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid
PubChem CID63098942
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid
SMILESO=C(O)CC(Sc1ncccn1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5(4-6(14)15)16-7-12-2-1-3-13-7/h1-3,5H,4H2,(H,14,15)
InChIKeyFNLCTCBPZBWTQL-UHFFFAOYSA-N
XLogP1.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Pyrimidin-2-ylthio)acetic acid
CID 581022
Ethyl (2-pyrimidinylthio)acetate
CID 6465581
Pyrimidine, 2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78584
3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
CID 60716746
2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413
3-(Pyrimidin-2-ylthio)pentane-2,4-dione
CID 2745219
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007
(2S)-1,1,1-trifluoro-3-(2-pyrimidinylsulfanyl)-2-propanol
CID 1477604
Ethyl 2-fluoro-2-pyrimidin-2-ylsulfanylacetate
CID 10608744
1-Fluoro-1-pyrimidin-2-ylsulfanylpropan-2-one
CID 10750044
Pyrimidine;2,2,2-trifluoroacetic acid
CID 20080436

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid (CID 63098942) is 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid is O=C(O)CC(Sc1ncccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid?
The InChIKey is FNLCTCBPZBWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c9-8(10,11)5(4-6(14)15)16-7-12-2-1-3-13-7/h1-3,5H,4H2,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid?
4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid has a molecular weight of 252.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pyrimidin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 63098942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).