1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol

C7H7F3N2OS — CID 63900649

IUPAC1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol
SMILESOC(CSc1ccncn1)C(F)(F)F
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)5(13)3-14-6-1-2-11-4-12-6/h1-2,4-5,13H,3H2
InChIKeyAKVGFEWHLSGSCU-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.49
Rot. Bonds3

About 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol

1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol (PubChem CID 63900649) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol
PubChem CID63900649
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol
SMILESOC(CSc1ccncn1)C(F)(F)F
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)5(13)3-14-6-1-2-11-4-12-6/h1-2,4-5,13H,3H2
InChIKeyAKVGFEWHLSGSCU-UHFFFAOYSA-N
XLogP1.49
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol (CID 63900649) is 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol is OC(CSc1ccncn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
The InChIKey is AKVGFEWHLSGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c8-7(9,10)5(13)3-14-6-1-2-11-4-12-6/h1-2,4-5,13H,3H2.
What are the key properties of 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol?
1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol has a molecular weight of 224.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol is sourced from PubChem (CID 63900649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).