1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol

C8H9F3N2OS — CID 69160614

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol
SMILESCC(O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2OS/c1-5(14)4-15-7-12-3-2-6(13-7)8(9,10)11/h2-3,5,14H,4H2,1H3
InChIKeyXHNWUKVNOOLIQO-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol

1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol (PubChem CID 69160614) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol
PubChem CID69160614
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol
SMILESCC(O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2OS/c1-5(14)4-15-7-12-3-2-6(13-7)8(9,10)11/h2-3,5,14H,4H2,1H3
InChIKeyXHNWUKVNOOLIQO-UHFFFAOYSA-N
XLogP1.97
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol (CID 69160614) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol is CC(O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol?
The InChIKey is XHNWUKVNOOLIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-5(14)4-15-7-12-3-2-6(13-7)8(9,10)11/h2-3,5,14H,4H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol?
1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol has a molecular weight of 238.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 69160614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).