1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol

C8H9F3N2OS — CID 63901670

IUPAC1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1ccnc(SCC(O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2OS/c1-5-2-3-12-7(13-5)15-4-6(14)8(9,10)11/h2-3,6,14H,4H2,1H3
InChIKeyFHIDAVMJAICGNX-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.80
Rot. Bonds3

About 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol

1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol (PubChem CID 63901670) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
PubChem CID63901670
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1ccnc(SCC(O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2OS/c1-5-2-3-12-7(13-5)15-4-6(14)8(9,10)11/h2-3,6,14H,4H2,1H3
InChIKeyFHIDAVMJAICGNX-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol (CID 63901670) is 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol is Cc1ccnc(SCC(O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
The InChIKey is FHIDAVMJAICGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-5-2-3-12-7(13-5)15-4-6(14)8(9,10)11/h2-3,6,14H,4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol?
1,1,1-trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol has a molecular weight of 238.23 g/mol, XLogP of 1.80, 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-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 63901670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).