4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine

C8H7Cl4NS2 — CID 54039898

IUPAC4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine
SMILESCc1ccnc(SSC(Cl)(Cl)C(Cl)Cl)c1
InChIInChI=1S/C8H7Cl4NS2/c1-5-2-3-13-6(4-5)14-15-8(11,12)7(9)10/h2-4,7H,1H3
InChIKeyLLOUQVOXCDZAQR-UHFFFAOYSA-N
MW323.10 g/mol
LogP5.07
Rot. Bonds4

About 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine

4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine (PubChem CID 54039898) has the molecular formula C8H7Cl4NS2 and a molecular weight of 323.10 g/mol. Its IUPAC name is 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine.

Molecular Properties

Compound Name4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine
PubChem CID54039898
Molecular FormulaC8H7Cl4NS2
Molecular Weight323.10 g/mol
Exact Mass320.88
IUPAC Name4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine
SMILESCc1ccnc(SSC(Cl)(Cl)C(Cl)Cl)c1
InChIInChI=1S/C8H7Cl4NS2/c1-5-2-3-13-6(4-5)14-15-8(11,12)7(9)10/h2-4,7H,1H3
InChIKeyLLOUQVOXCDZAQR-UHFFFAOYSA-N
XLogP5.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.10
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine 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 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine?
The IUPAC name of 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine (CID 54039898) is 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine.
What is the SMILES notation for 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine?
The canonical SMILES for 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine is Cc1ccnc(SSC(Cl)(Cl)C(Cl)Cl)c1.
What is the InChIKey of 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine?
The InChIKey is LLOUQVOXCDZAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl4NS2/c1-5-2-3-13-6(4-5)14-15-8(11,12)7(9)10/h2-4,7H,1H3.
What are the key properties of 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine?
4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine has a molecular weight of 323.10 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,1,2,2-tetrachloroethyldisulfanyl)pyridine is sourced from PubChem (CID 54039898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).