3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol

C8H8ClF3N2O2S — CID 106768757

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2O2S/c9-5-1-6(17-3-4(16)2-15)14-7(13-5)8(10,11)12/h1,4,15-16H,2-3H2
InChIKeyTUFLBCZRGJAIJR-UHFFFAOYSA-N
MW288.68 g/mol
LogP1.59
Rot. Bonds4

About 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 106768757) has the molecular formula C8H8ClF3N2O2S and a molecular weight of 288.68 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID106768757
Molecular FormulaC8H8ClF3N2O2S
Molecular Weight288.68 g/mol
Exact Mass287.99
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2O2S/c9-5-1-6(17-3-4(16)2-15)14-7(13-5)8(10,11)12/h1,4,15-16H,2-3H2
InChIKeyTUFLBCZRGJAIJR-UHFFFAOYSA-N
XLogP1.59
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 106768757) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol is OCC(O)CSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is TUFLBCZRGJAIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2S/c9-5-1-6(17-3-4(16)2-15)14-7(13-5)8(10,11)12/h1,4,15-16H,2-3H2.
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 288.68 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 106768757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).