3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile

C8H6F3N3S — CID 52555516

IUPAC3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile
SMILESN#CCCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H6F3N3S/c9-8(10,11)6-2-4-13-7(14-6)15-5-1-3-12/h2,4H,1,5H2
InChIKeyKGVCVBVOASICGK-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.50
Rot. Bonds3

About 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile

3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile (PubChem CID 52555516) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile
PubChem CID52555516
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile
SMILESN#CCCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H6F3N3S/c9-8(10,11)6-2-4-13-7(14-6)15-5-1-3-12/h2,4H,1,5H2
InChIKeyKGVCVBVOASICGK-UHFFFAOYSA-N
XLogP2.50
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
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-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile (CID 52555516) is 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile is N#CCCSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile?
The InChIKey is KGVCVBVOASICGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c9-8(10,11)6-2-4-13-7(14-6)15-5-1-3-12/h2,4H,1,5H2.
What are the key properties of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile?
3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile has a molecular weight of 233.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 52555516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).