4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline

C20H16N2S4 — CID 101180966

IUPAC4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
SMILESCSc1c(SSc2cnc3ccccc3c2SC)cnc2ccccc12
InChIInChI=1S/C20H16N2S4/c1-23-19-13-7-3-5-9-15(13)21-11-17(19)25-26-18-12-22-16-10-6-4-8-14(16)20(18)24-2/h3-12H,1-2H3
InChIKeyWAMHJULULOHXBM-UHFFFAOYSA-N
MW412.63 g/mol
LogP7.03
Rot. Bonds5

About 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline

4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline (PubChem CID 101180966) has the molecular formula C20H16N2S4 and a molecular weight of 412.63 g/mol. Its IUPAC name is 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline.

Molecular Properties

Compound Name4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
PubChem CID101180966
Molecular FormulaC20H16N2S4
Molecular Weight412.63 g/mol
Exact Mass412.02
IUPAC Name4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
SMILESCSc1c(SSc2cnc3ccccc3c2SC)cnc2ccccc12
InChIInChI=1S/C20H16N2S4/c1-23-19-13-7-3-5-9-15(13)21-11-17(19)25-26-18-12-22-16-10-6-4-8-14(16)20(18)24-2/h3-12H,1-2H3
InChIKeyWAMHJULULOHXBM-UHFFFAOYSA-N
XLogP7.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline 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-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline?
The IUPAC name of 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline (CID 101180966) is 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline.
What is the SMILES notation for 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline?
The canonical SMILES for 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline is CSc1c(SSc2cnc3ccccc3c2SC)cnc2ccccc12.
What is the InChIKey of 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline?
The InChIKey is WAMHJULULOHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S4/c1-23-19-13-7-3-5-9-15(13)21-11-17(19)25-26-18-12-22-16-10-6-4-8-14(16)20(18)24-2/h3-12H,1-2H3.
What are the key properties of 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline?
4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline has a molecular weight of 412.63 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline is sourced from PubChem (CID 101180966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).