2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol

C7H6ClF3N2OS — CID 106768668

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol
SMILESOCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C7H6ClF3N2OS/c8-4-3-5(15-2-1-14)13-6(12-4)7(9,10)11/h3,14H,1-2H2
InChIKeyXKBPQMREDUDGCF-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.23
Rot. Bonds3

About 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol (PubChem CID 106768668) has the molecular formula C7H6ClF3N2OS and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol
PubChem CID106768668
Molecular FormulaC7H6ClF3N2OS
Molecular Weight258.65 g/mol
Exact Mass257.98
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol
SMILESOCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C7H6ClF3N2OS/c8-4-3-5(15-2-1-14)13-6(12-4)7(9,10)11/h3,14H,1-2H2
InChIKeyXKBPQMREDUDGCF-UHFFFAOYSA-N
XLogP2.23
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol (CID 106768668) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol is OCCSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol?
The InChIKey is XKBPQMREDUDGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2OS/c8-4-3-5(15-2-1-14)13-6(12-4)7(9,10)11/h3,14H,1-2H2.
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol has a molecular weight of 258.65 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol is sourced from PubChem (CID 106768668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).