2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol

C9H11F3N2OS — CID 66010520

IUPAC2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol
SMILESCC(CO)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2OS/c1-6(4-15)5-16-8-13-3-2-7(14-8)9(10,11)12/h2-3,6,15H,4-5H2,1H3
InChIKeyNYPUVKHSDWHGAX-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol

2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol (PubChem CID 66010520) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol
PubChem CID66010520
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol
SMILESCC(CO)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2OS/c1-6(4-15)5-16-8-13-3-2-7(14-8)9(10,11)12/h2-3,6,15H,4-5H2,1H3
InChIKeyNYPUVKHSDWHGAX-UHFFFAOYSA-N
XLogP2.22
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
The IUPAC name of 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol (CID 66010520) is 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol is CC(CO)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
The InChIKey is NYPUVKHSDWHGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-6(4-15)5-16-8-13-3-2-7(14-8)9(10,11)12/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol has a molecular weight of 252.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 66010520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).