4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide

C19H24I2N2S4 — CID 10842096

About 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide

4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide (PubChem CID 10842096) has the molecular formula C19H24I2N2S4 and a molecular weight of 662.49 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide.

Molecular Properties

• Compound Name: 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide
• PubChem CID: 10842096
• Molecular Formula: C19H24I2N2S4
• Molecular Weight: 662.49 g/mol
• Exact Mass: 661.89
• IUPAC Name: 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide
• SMILES: CSc1scc(C)[n+]1-c1cc(-[n+]2c(C)csc2SC)c(C)c(C)c1C.[I-].[I-]
• InChI: InChI=1S/C19H24N2S4.2HI/c1-11-9-24-18(22-6)20(11)16-8-17(15(5)13(3)14(16)4)21-12(2)10-25-19(21)23-7;;/h8-10H,1-7H3;2*1H/q+2;;/p-2
• InChIKey: KXLDJELTLZRYPU-UHFFFAOYSA-L
• XLogP: -0.64
• TPSA: 7.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.49
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide?

The IUPAC name of 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide (CID 10842096) is 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide.

What is the SMILES notation for 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide?

The canonical SMILES for 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide is CSc1scc(C)[n+]1-c1cc(-[n+]2c(C)csc2SC)c(C)c(C)c1C.[I-].[I-].

What is the InChIKey of 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide?

The InChIKey is KXLDJELTLZRYPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H24N2S4.2HI/c1-11-9-24-18(22-6)20(11)16-8-17(15(5)13(3)14(16)4)21-12(2)10-25-19(21)23-7;;/h8-10H,1-7H3;2*1H/q+2;;/p-2.

What are the key properties of 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide?

4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide has a molecular weight of 662.49 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-methylsulfanyl-3-[2,3,4-trimethyl-5-(4-methyl-2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium diiodide is sourced from PubChem (CID 10842096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).