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

C8H7F3N2O2S — CID 63697682

IUPAC4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid
SMILESO=C(O)CC(Sc1ccncn1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5(3-7(14)15)16-6-1-2-12-4-13-6/h1-2,4-5H,3H2,(H,14,15)
InChIKeyJALOOSUPTNPDDH-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.97
Rot. Bonds4

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

4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid (PubChem CID 63697682) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid
PubChem CID63697682
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid
SMILESO=C(O)CC(Sc1ccncn1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5(3-7(14)15)16-6-1-2-12-4-13-6/h1-2,4-5H,3H2,(H,14,15)
InChIKeyJALOOSUPTNPDDH-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
2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
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-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyric acid
CID 20202859
4-(4,4-Difluorobut-3-enylsulfanyl)pyrimidine
CID 53954682
hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
CID 70472448
4-[4-(2,2,2-Trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid
CID 88725302
Ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate
CID 88748758
4-(2,2,2-Trifluoroethylsulfanyl)pyrimidin-2-amine
CID 177748465

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid (CID 63697682) is 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid is O=C(O)CC(Sc1ccncn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid?
The InChIKey is JALOOSUPTNPDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c9-8(10,11)5(3-7(14)15)16-6-1-2-12-4-13-6/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutanoic acid?
4,4,4-trifluoro-3-pyrimidin-4-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-4-ylsulfanylbutanoic acid is sourced from PubChem (CID 63697682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).