3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol

C8H8ClF3N2OS — CID 106768753

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESOCCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2OS/c9-5-4-6(16-3-1-2-15)14-7(13-5)8(10,11)12/h4,15H,1-3H2
InChIKeyWGRZKJYSVWYFTH-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.62
Rot. Bonds4

About 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 106768753) has the molecular formula C8H8ClF3N2OS and a molecular weight of 272.68 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID106768753
Molecular FormulaC8H8ClF3N2OS
Molecular Weight272.68 g/mol
Exact Mass272.00
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESOCCCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2OS/c9-5-4-6(16-3-1-2-15)14-7(13-5)8(10,11)12/h4,15H,1-3H2
InChIKeyWGRZKJYSVWYFTH-UHFFFAOYSA-N
XLogP2.62
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 106768753) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is OCCCSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is WGRZKJYSVWYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2OS/c9-5-4-6(16-3-1-2-15)14-7(13-5)8(10,11)12/h4,15H,1-3H2.
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 272.68 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 106768753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).