2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium

C12H12F3N2S+ — CID 7018932

IUPAC2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
SMILES[NH3+]CCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(18-6-5-16)8-3-1-2-4-9(8)17-11/h1-4,7H,5-6,16H2/p+1
InChIKeySIVFTOISFTWFPU-UHFFFAOYSA-O
MW273.30 g/mol
LogP2.59
Rot. Bonds3

About 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium

2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium (PubChem CID 7018932) has the molecular formula C12H12F3N2S+ and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
PubChem CID7018932
Molecular FormulaC12H12F3N2S+
Molecular Weight273.30 g/mol
Exact Mass273.07
IUPAC Name2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
SMILES[NH3+]CCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(18-6-5-16)8-3-1-2-4-9(8)17-11/h1-4,7H,5-6,16H2/p+1
InChIKeySIVFTOISFTWFPU-UHFFFAOYSA-O
XLogP2.59
TPSA40.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
The IUPAC name of 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium (CID 7018932) is 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium.
What is the SMILES notation for 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
The canonical SMILES for 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium is [NH3+]CCSc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
The InChIKey is SIVFTOISFTWFPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(18-6-5-16)8-3-1-2-4-9(8)17-11/h1-4,7H,5-6,16H2/p+1.
What are the key properties of 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium has a molecular weight of 273.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium is sourced from PubChem (CID 7018932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).