3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine

C9H12Cl3NS — CID 122429846

IUPAC3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine
SMILESCSC(C)C1=CC=C(C(Cl)(Cl)Cl)NC1
InChIInChI=1S/C9H12Cl3NS/c1-6(14-2)7-3-4-8(13-5-7)9(10,11)12/h3-4,6,13H,5H2,1-2H3
InChIKeyZAIUFGFWUFXVCZ-UHFFFAOYSA-N
MW272.63 g/mol
LogP3.52
Rot. Bonds2

About 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine

3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine (PubChem CID 122429846) has the molecular formula C9H12Cl3NS and a molecular weight of 272.63 g/mol. Its IUPAC name is 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine
PubChem CID122429846
Molecular FormulaC9H12Cl3NS
Molecular Weight272.63 g/mol
Exact Mass270.98
IUPAC Name3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine
SMILESCSC(C)C1=CC=C(C(Cl)(Cl)Cl)NC1
InChIInChI=1S/C9H12Cl3NS/c1-6(14-2)7-3-4-8(13-5-7)9(10,11)12/h3-4,6,13H,5H2,1-2H3
InChIKeyZAIUFGFWUFXVCZ-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.63
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine 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 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine?
The IUPAC name of 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine (CID 122429846) is 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine.
What is the SMILES notation for 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine?
The canonical SMILES for 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine is CSC(C)C1=CC=C(C(Cl)(Cl)Cl)NC1.
What is the InChIKey of 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine?
The InChIKey is ZAIUFGFWUFXVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3NS/c1-6(14-2)7-3-4-8(13-5-7)9(10,11)12/h3-4,6,13H,5H2,1-2H3.
What are the key properties of 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine?
3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine has a molecular weight of 272.63 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 122429846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).